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

C94H71Cl3F5N13O10 — CID 159346387

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

8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 159346387) has the molecular formula C94H71Cl3F5N13O10 and a molecular weight of 1744.03 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid
• PubChem CID: 159346387
• Molecular Formula: C94H71Cl3F5N13O10
• Molecular Weight: 1744.03 g/mol
• Exact Mass: 1741.44
• IUPAC Name: 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid
• SMILES: C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CC(=O)O.C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CCC(=O)O.CC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2nc(C(=O)O)nc21.O=C(O)c1ccc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)c1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
• InChI: InChI=1S/C20H19FN2O2.C19H12ClFN2O2.C19H17FN2O2.C18H12ClFN4O2.C18H11ClFN3O2/c1-13-7-8-18-16(11-13)20(15-5-3-4-6-17(15)21)22-12-14(2)23(18)10-9-19(24)25;20-11-5-7-16-14(9-11)18(13-3-1-2-4-15(13)21)22-10-12-6-8-17(19(24)25)23(12)16;1-12-7-8-17-15(9-12)19(14-5-3-4-6-16(14)20)21-10-13(2)22(17)11-18(23)24;1-9-17-22-16(18(25)26)23-24(17)14-7-6-10(19)8-12(14)15(21-9)11-4-2-3-5-13(11)20;19-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)20)21-8-11-9-22-17(18(24)25)23(11)15/h3-8,11H,2,9-10,12H2,1H3,(H,24,25);1-9H,10H2,(H,24,25);3-9H,2,10-11H2,1H3,(H,23,24);2-9H,1H3,(H,25,26);1-7,9H,8H2,(H,24,25)
• InChIKey: LGTXSBPTACUZLB-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 308.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.03
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 159346387) is 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid.

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

The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid is C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CC(=O)O.C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CCC(=O)O.CC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2nc(C(=O)O)nc21.O=C(O)c1ccc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)c1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.

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

The InChIKey is LGTXSBPTACUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2.C19H12ClFN2O2.C19H17FN2O2.C18H12ClFN4O2.C18H11ClFN3O2/c1-13-7-8-18-16(11-13)20(15-5-3-4-6-17(15)21)22-12-14(2)23(18)10-9-19(24)25;20-11-5-7-16-14(9-11)18(13-3-1-2-4-15(13)21)22-10-12-6-8-17(19(24)25)23(12)16;1-12-7-8-17-15(9-12)19(14-5-3-4-6-16(14)20)21-10-13(2)22(17)11-18(23)24;1-9-17-22-16(18(25)26)23-24(17)14-7-6-10(19)8-12(14)15(21-9)11-4-2-3-5-13(11)20;19-10-5-6-15-13(7-10)16(12-3-1-2-4-14(12)20)21-8-11-9-22-17(18(24)25)23(11)15/h3-8,11H,2,9-10,12H2,1H3,(H,24,25);1-9H,10H2,(H,24,25);3-9H,2,10-11H2,1H3,(H,23,24);2-9H,1H3,(H,25,26);1-7,9H,8H2,(H,24,25).

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

8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 1744.03 g/mol, XLogP of 18.87, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;3-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 159346387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).