8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid

C54H36Cl3F2N11O6 — CID 157165687

IUPAC8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid
SMILESCC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2nc(C(=O)O)nc21.Cc1ccccc1C1=NCc2nnc(C(=O)O)n2-c2ccc(Cl)cc21.O=C(O)c1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C18H12ClFN4O2.C18H11ClFN3O2.C18H13ClN4O2/c1-9-17-22-16(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;19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-9-16-21-8-15(18(24)25)23(14)16;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/h2-9H,1H3,(H,25,26);1-8H,9H2,(H,24,25);2-8H,9H2,1H3,(H,24,25)
InChIKeyAMWOAWYXKADWRQ-UHFFFAOYSA-N
MW1079.31 g/mol
LogP10.66
Rot. Bonds6

About 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid

8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid (PubChem CID 157165687) has the molecular formula C54H36Cl3F2N11O6 and a molecular weight of 1079.31 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid
PubChem CID157165687
Molecular FormulaC54H36Cl3F2N11O6
Molecular Weight1079.31 g/mol
Exact Mass1077.19
IUPAC Name8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid
SMILESCC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2nc(C(=O)O)nc21.Cc1ccccc1C1=NCc2nnc(C(=O)O)n2-c2ccc(Cl)cc21.O=C(O)c1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C18H12ClFN4O2.C18H11ClFN3O2.C18H13ClN4O2/c1-9-17-22-16(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;19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-9-16-21-8-15(18(24)25)23(14)16;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/h2-9H,1H3,(H,25,26);1-8H,9H2,(H,24,25);2-8H,9H2,1H3,(H,24,25)
InChIKeyAMWOAWYXKADWRQ-UHFFFAOYSA-N
XLogP10.66
TPSA228.22 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.31
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid with MolForge

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Related Compounds

4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)pyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylpyrazole;bis(1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid);1-(4-chloro-2-propan-2-ylphenyl)-4-methylpyrazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methylpyrazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole
CID 158109289
4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)pyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid;4-(4-chloro-2-propan-2-ylphenyl)-1-(difluoromethyl)pyrazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methylpyrazole);1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole;methane
CID 158723604
4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-cyclopropyltriazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-(difluoromethyl)triazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-(fluoromethyl)triazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;bis(1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylpyrazole);bis(1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole);1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-1,2,4-triazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-(trifluoromethyl)triazole
CID 161163339
4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)pyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylpyrazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)-4-methylpyrazole;4-(4-chloro-2-propan-2-ylphenyl)-1-methylpyrazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole
CID 161854828
4-Chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)pyrazole;1-(4-chloro-2-propan-2-ylphenyl)-4-cyclopropyltriazole;4-(4-chloro-2-propan-2-ylphenyl)-1-(difluoromethyl)pyrazole;1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)-4-methylpyrazole;bis(1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole);1-(4-chloro-2-propan-2-ylphenyl)pyrazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)triazole
CID 162172082
6-[4-[1-[[2-carboxy-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]methyl]pyrrolidin-3-yl]-2-fluorophenyl]-8-chloro-1-(piperidin-1-ylmethyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
CID 176552116
1-[[3-[4-[2-carboxy-8-chloro-1-(1-methylpyrazol-4-yl)-4H-imidazo[1,2-a][1,4]benzodiazepin-6-yl]-3-fluorophenyl]azetidin-1-yl]methyl]-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
CID 176552142
4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylimidazole;1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)-4-methylimidazole
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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;methane
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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
CID 159134732
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
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8-chloro-4-[8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl]-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine;8-chloro-6-(2-fluorophenyl)-1-methyl-6H-imidazo[1,5-a][1,4]benzodiazepine;8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 159488507

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid (CID 157165687) is 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid is CC1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2nc(C(=O)O)nc21.Cc1ccccc1C1=NCc2nnc(C(=O)O)n2-c2ccc(Cl)cc21.O=C(O)c1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid?
The InChIKey is AMWOAWYXKADWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2.C18H11ClFN3O2.C18H13ClN4O2/c1-9-17-22-16(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;19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-9-16-21-8-15(18(24)25)23(14)16;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/h2-9H,1H3,(H,25,26);1-8H,9H2,(H,24,25);2-8H,9H2,1H3,(H,24,25).
What are the key properties of 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid?
8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid has a molecular weight of 1079.31 g/mol, XLogP of 10.66, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-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-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylic acid is sourced from PubChem (CID 157165687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).