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Benzodiazepines

Aromatic organic heterocyclic compounds that consist of benzene fused with a diazepine ring; diazepine rings are seven-membered heterocyclic compounds with two nitrogen atoms.

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1

Dibenzepin, TRC

CAS: 4498-32-2 Molecular Formula: C18 H21 N3 O Molecular Weight (g/mol): 295.38 Synonym: Dibenzepine IUPAC Name: 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one SMILES: CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13

CAS 4498-32-2
Molecular Weight (g/mol) 295.38
SMILES CN(C)CCN1C(=O)c2ccccc2N(C)c3ccccc13
Synonym Dibenzepine
IUPAC Name 5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one
Molecular Formula C18 H21 N3 O
2

Flumazenil, TRC

CAS: 78755-81-4 Molecular Formula: C15 H14 F N3 O3 Molecular Weight (g/mol): 303.29 Synonym: Flumazenil,4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester,8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester,Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate,Anexate,Flumazepil,Flumenazil,Lanexat,Mazicon,Ro 15-1788,Ro 15-1788/000,Ro 151788,Ro 1722,Ro 41-8157,Romazicon IUPAC Name: ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23

CAS 78755-81-4
Molecular Weight (g/mol) 303.29
SMILES CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
Synonym Flumazenil,4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid, 8-fluoro-5,6-dihydro-5-methyl-6-oxo-, ethyl ester,8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester,Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate,Anexate,Flumazepil,Flumenazil,Lanexat,Mazicon,Ro 15-1788,Ro 15-1788/000,Ro 151788,Ro 1722,Ro 41-8157,Romazicon
IUPAC Name ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Molecular Formula C15 H14 F N3 O3
3

7-Chloro-1,3-dihydro-5-(2-fluorophenyl)-2-nitromethylene-2H-1,4-benzodiazepine 4-Oxide, TRC

CAS: 60656-76-0 Molecular Formula: C16H11ClFN3O3 Molecular Weight (g/mol): 347.73 Synonym: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-(nitromethylene)-1H-1,4-benzodiazepine 4-Oxide,Midazolam Intermediate II IUPAC Name: 7-chloro-1-(3-fluorophenyl)-3-methylidene-2-nitro-4-oxido-2H-1,4-benzodiazepin-4-ium SMILES: C=C1C(N(C2=C(C=C(C=C2)Cl)C=[N+]1[O-])C3=CC(=CC=C3)F)[N+](=O)[O-]

CAS 60656-76-0
Molecular Weight (g/mol) 347.73
SMILES C=C1C(N(C2=C(C=C(C=C2)Cl)C=[N+]1[O-])C3=CC(=CC=C3)F)[N+](=O)[O-]
Synonym 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-(nitromethylene)-1H-1,4-benzodiazepine 4-Oxide,Midazolam Intermediate II
IUPAC Name 7-chloro-1-(3-fluorophenyl)-3-methylidene-2-nitro-4-oxido-2H-1,4-benzodiazepin-4-ium
Molecular Formula C16H11ClFN3O3
4

N-Desmethyl Clozapine, TRC

CAS: 6104-71-8 Molecular Formula: C17 H17 Cl N4 Molecular Weight (g/mol): 312.8 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-,8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine Imp. C (EP),Desmethylclozapine,Norclozapine,8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,ACP 104,Demethylclozapine,N-Demethylclozapine,N-Desmethylclozapine,Clozapine-desmethyl IUPAC Name: 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine SMILES: Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4

CAS 6104-71-8
Molecular Weight (g/mol) 312.8
SMILES Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCNCC4
Synonym 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)-,8-Chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine Imp. C (EP),Desmethylclozapine,Norclozapine,8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,ACP 104,Demethylclozapine,N-Demethylclozapine,N-Desmethylclozapine,Clozapine-desmethyl
IUPAC Name 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
Molecular Formula C17 H17 Cl N4
5

Flumazenil Carboxylic Acid, TRC

CAS: 84378-44-9 Molecular Formula: C13 H10 F N3 O3 Molecular Weight (g/mol): 275.24 Synonym: 8-Fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid,8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazol-[1,5-alpha][1,4]benzodiazepine-3-carboxylic Acid,Flumazenil acid,Ro 15-3890,Flumazenil Imp. A (EP),Flumazenil Related Compound A (USP) IUPAC Name: 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid SMILES: CN1Cc2c(ncn2c3ccc(F)cc3C1=O)C(=O)O

CAS 84378-44-9
Molecular Weight (g/mol) 275.24
SMILES CN1Cc2c(ncn2c3ccc(F)cc3C1=O)C(=O)O
Synonym 8-Fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid,8-Fluoro-5,6-dihydro-5-methyl-6-oxo-4H-imidazol-[1,5-alpha][1,4]benzodiazepine-3-carboxylic Acid,Flumazenil acid,Ro 15-3890,Flumazenil Imp. A (EP),Flumazenil Related Compound A (USP)
IUPAC Name 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
Molecular Formula C13 H10 F N3 O3
6

2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine, TRC

CAS: 28910-89-6 Molecular Formula: C17 H15 Cl N4 O Molecular Weight (g/mol): 326.78 Synonym: 2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine IUPAC Name: N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)acetohydrazide SMILES: CC(=O)NNC1=Nc2ccc(Cl)cc2C(=NC1)c3ccccc3

CAS 28910-89-6
Molecular Weight (g/mol) 326.78
SMILES CC(=O)NNC1=Nc2ccc(Cl)cc2C(=NC1)c3ccccc3
Synonym 2-(2-Acetylhydrazino)-7-chloro-5-phenyl-3H-1,4-benzodiazepine
IUPAC Name N'-(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)acetohydrazide
Molecular Formula C17 H15 Cl N4 O
7

Clozapine, TRC

CAS: 5786-21-0 Molecular Formula: C18 H19 Cl N4 Molecular Weight (g/mol): 326.82 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-,8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Apo-Clozapine,Asaleptin,Azaleptin,Azaleptine,Cloril,Clozapex,Clozapin,Clozapine,Clozaril,Fazaclo,HF 1854,Iprox,Klozapol,Leponex,Sizopin IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine SMILES: CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

CAS 5786-21-0
Molecular Weight (g/mol) 326.82
SMILES CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Synonym 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-,8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Apo-Clozapine,Asaleptin,Azaleptin,Azaleptine,Cloril,Clozapex,Clozapin,Clozapine,Clozaril,Fazaclo,HF 1854,Iprox,Klozapol,Leponex,Sizopin
IUPAC Name 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
Molecular Formula C18 H19 Cl N4
8

MK 1775, TRC

CAS: 955365-80-7 Molecular Formula: C27H32N8O2 Molecular Weight (g/mol): 500.6 Synonym: Adavosertib,MK-1775,MK 1775 SMILES: CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2

CAS 955365-80-7
Molecular Weight (g/mol) 500.6
SMILES CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2
Synonym Adavosertib,MK-1775,MK 1775
Molecular Formula C27H32N8O2
9

1-(8-Chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethanone, TRC

CAS: 1025951-76-1 Molecular Formula: C20H21ClN4O Molecular Weight (g/mol): 368.86 Synonym: 5-Acetyl-8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo-(b,e)(1,4)-diazepine,Clozapine Impurity,1-[8-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepin-5-yl]ethanone IUPAC Name: 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]ethanone SMILES: CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(C(=O)C)c4ccccc24

CAS 1025951-76-1
Molecular Weight (g/mol) 368.86
SMILES CN1CCN(CC1)C2=Nc3cc(Cl)ccc3N(C(=O)C)c4ccccc24
Synonym 5-Acetyl-8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo-(b,e)(1,4)-diazepine,Clozapine Impurity,1-[8-chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepin-5-yl]ethanone
IUPAC Name 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]ethanone
Molecular Formula C20H21ClN4O
10

Clozapine N-Oxide, TRC

CAS: 34233-69-7 Molecular Formula: C18 H19 Cl N4 O Molecular Weight (g/mol): 342.82 Synonym: 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-,5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide (8CI),8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine N-oxide IUPAC Name: 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine SMILES: C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24

CAS 34233-69-7
Molecular Weight (g/mol) 342.82
SMILES C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
Synonym 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-4-oxido-1-piperazinyl)-,5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-methyl-1-piperazinyl)-, N-oxide (8CI),8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine,Clozapine N-oxide
IUPAC Name 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
Molecular Formula C18 H19 Cl N4 O