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

C55H35Cl3F3N9O6 — CID 159134732

IUPAC8-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
SMILESCC1N=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
InChIInChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2/c20-11-5-7-16-14(9-11)18(13-3-1-2-4-15(13)21)22-10-12-6-8-17(19(24)25)23(12)16;1-9-17-22-16(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/h1-9H,10H2,(H,24,25);2-9H,1H3,(H,25,26);1-7,9H,8H2,(H,24,25)
InChIKeyKHINPZXAMITXIZ-UHFFFAOYSA-N
MW1081.29 g/mol
LogP11.70
Rot. Bonds6

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

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 (PubChem CID 159134732) has the molecular formula C55H35Cl3F3N9O6 and a molecular weight of 1081.29 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.

Molecular Properties

Compound Name8-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
PubChem CID159134732
Molecular FormulaC55H35Cl3F3N9O6
Molecular Weight1081.29 g/mol
Exact Mass1079.17
IUPAC Name8-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
SMILESCC1N=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
InChIInChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2/c20-11-5-7-16-14(9-11)18(13-3-1-2-4-15(13)21)22-10-12-6-8-17(19(24)25)23(12)16;1-9-17-22-16(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/h1-9H,10H2,(H,24,25);2-9H,1H3,(H,25,26);1-7,9H,8H2,(H,24,25)
InChIKeyKHINPZXAMITXIZ-UHFFFAOYSA-N
XLogP11.70
TPSA202.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.29
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230295157, Example 182
CID 162681147
4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 89650858
4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118106035
4-[5-chloro-2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118106159
4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118106433
4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 162681148
4-[2-[7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 162681183
4-[2-[(3R,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 162684152
4-[2-[(3S,9aS)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 167379052
4-[2-[(3S,9aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-1,2,3,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]-3-fluoropyridine-2-carboxylic acid
CID 167379078
CID 174134846
CID 174134846
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

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?
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 (CID 159134732) 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.
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?
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 is 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?
The InChIKey is KHINPZXAMITXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2/c20-11-5-7-16-14(9-11)18(13-3-1-2-4-15(13)21)22-10-12-6-8-17(19(24)25)23(12)16;1-9-17-22-16(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/h1-9H,10H2,(H,24,25);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?
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 has a molecular weight of 1081.29 g/mol, XLogP of 11.70, 6 rotatable bonds, 3 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 159134732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).