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

C75H56Cl3F4N11O8 — CID 158542032

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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane
SMILESC.C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CC(=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
InChIInChI=1S/C19H12ClFN2O2.C19H17FN2O2.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;1-12-7-8-17-15(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;/h1-9H,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);1H4
InChIKeyHOQGEEMALFVXLA-UHFFFAOYSA-N
MW1421.69 g/mol
LogP15.73
Rot. Bonds9

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;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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane (PubChem CID 158542032) has the molecular formula C75H56Cl3F4N11O8 and a molecular weight of 1421.69 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;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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane
PubChem CID158542032
Molecular FormulaC75H56Cl3F4N11O8
Molecular Weight1421.69 g/mol
Exact Mass1419.33
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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane
SMILESC.C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CC(=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
InChIInChI=1S/C19H12ClFN2O2.C19H17FN2O2.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;1-12-7-8-17-15(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;/h1-9H,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);1H4
InChIKeyHOQGEEMALFVXLA-UHFFFAOYSA-N
XLogP15.73
TPSA255.34 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.69
LogP ≤ 515.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane with MolForge

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Related Compounds

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
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
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
CID 159346387
1-[8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-2-yl]ethanone;8-chloro-6-(2-fluorophenyl)-4-methyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxylic acid;1-[8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-2-yl]pentan-1-one;1-[8-chloro-6-(3-fluoro-2-pyridinyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-2-yl]ethanone
CID 160277016
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
CID 160529170
8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid;8-chloro-6-(2-fluorophenyl)-4H-pyrrolo[1,2-a][1,4]benzodiazepine-1-carboxylic acid;methane
CID 161950054
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

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;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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane (CID 158542032) 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;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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic 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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane is C.C=C1CN=C(c2ccccc2F)c2cc(C)ccc2N1CC(=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;methane?
The InChIKey is HOQGEEMALFVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2.C19H17FN2O2.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;1-12-7-8-17-15(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;/h1-9H,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);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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic 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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic acid;methane has a molecular weight of 1421.69 g/mol, XLogP of 15.73, 9 rotatable bonds, 4 hydrogen bond donors, and 15 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;methane is sourced from PubChem (CID 158542032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).