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;methane

C56H39Cl3F3N9O6 — CID 162182520

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;methane
SMILESC.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
InChIInChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2.CH4/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);1H4
InChIKeyZPFMZWWNCZPSJC-UHFFFAOYSA-N
MW1097.34 g/mol
LogP12.34
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;methane

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;methane (PubChem CID 162182520) has the molecular formula C56H39Cl3F3N9O6 and a molecular weight of 1097.34 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;methane.

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;methane
PubChem CID162182520
Molecular FormulaC56H39Cl3F3N9O6
Molecular Weight1097.34 g/mol
Exact Mass1095.20
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;methane
SMILESC.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
InChIInChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2.CH4/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);1H4
InChIKeyZPFMZWWNCZPSJC-UHFFFAOYSA-N
XLogP12.34
TPSA202.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.34
LogP ≤ 512.34
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;methane with MolForge

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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;methane?
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;methane (CID 162182520) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is ZPFMZWWNCZPSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2.C18H12ClFN4O2.C18H11ClFN3O2.CH4/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);1H4.
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;methane?
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;methane has a molecular weight of 1097.34 g/mol, XLogP of 12.34, 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;methane is sourced from PubChem (CID 162182520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).