8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C74H59Cl3FN11O10 — CID 161129266

About 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 161129266) has the molecular formula C74H59Cl3FN11O10 and a molecular weight of 1387.71 g/mol. Its IUPAC name is 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
• PubChem CID: 161129266
• Molecular Formula: C74H59Cl3FN11O10
• Molecular Weight: 1387.71 g/mol
• Exact Mass: 1385.35
• IUPAC Name: 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
• SMILES: Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2CC(=O)O.Cc1ccccc1C1=NCC(=O)N(CCC(=O)O)c2ccc(Cl)cc21.Cc1ccccc1C1=NCc2ncc(C(=O)O)n2-c2ccc(Cl)cc21.Cc1ccccc1C1=NCc2nnc(C(=O)O)n2-c2ccc(Cl)cc21
• InChI: InChI=1S/C19H14ClN3O2.C19H17ClN2O3.C18H13ClN4O2.C18H15FN2O3/c1-11-4-2-3-5-13(11)18-14-8-12(20)6-7-15(14)23-16(19(24)25)9-21-17(23)10-22-18;1-12-4-2-3-5-14(12)19-15-10-13(20)6-7-16(15)22(9-8-18(24)25)17(23)11-21-19;1-10-4-2-3-5-12(10)16-13-8-11(19)6-7-14(13)23-15(9-20-16)21-22-17(23)18(24)25;1-11-6-7-15-13(8-11)18(12-4-2-3-5-14(12)19)20-9-16(22)21(15)10-17(23)24/h2-9H,10H2,1H3,(H,24,25);2-7,10H,8-9,11H2,1H3,(H,24,25);2-8H,9H2,1H3,(H,24,25);2-8H,9-10H2,1H3,(H,23,24)
• InChIKey: ULYURFPKIANZTL-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 287.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.71
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?

The IUPAC name of 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 161129266) is 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

What is the SMILES notation for 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?

The canonical SMILES for 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is Cc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2CC(=O)O.Cc1ccccc1C1=NCC(=O)N(CCC(=O)O)c2ccc(Cl)cc21.Cc1ccccc1C1=NCc2ncc(C(=O)O)n2-c2ccc(Cl)cc21.Cc1ccccc1C1=NCc2nnc(C(=O)O)n2-c2ccc(Cl)cc21.

What is the InChIKey of 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?

The InChIKey is ULYURFPKIANZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2.C19H17ClN2O3.C18H13ClN4O2.C18H15FN2O3/c1-11-4-2-3-5-13(11)18-14-8-12(20)6-7-15(14)23-16(19(24)25)9-21-17(23)10-22-18;1-12-4-2-3-5-14(12)19-15-10-13(20)6-7-16(15)22(9-8-18(24)25)17(23)11-21-19;1-10-4-2-3-5-12(10)16-13-8-11(19)6-7-14(13)23-15(9-20-16)21-22-17(23)18(24)25;1-11-6-7-15-13(8-11)18(12-4-2-3-5-14(12)19)20-9-16(22)21(15)10-17(23)24/h2-9H,10H2,1H3,(H,24,25);2-7,10H,8-9,11H2,1H3,(H,24,25);2-8H,9H2,1H3,(H,24,25);2-8H,9-10H2,1H3,(H,23,24).

What are the key properties of 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?

8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 1387.71 g/mol, XLogP of 12.87, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-(2-methylphenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid;8-chloro-6-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 161129266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).