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

C74H52Cl3F4N11O8 — CID 160529170

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
SMILESC=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/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)
InChIKeyQVHOKOZQFXDPKA-UHFFFAOYSA-N
MW1405.65 g/mol
LogP15.09
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

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 (PubChem CID 160529170) has the molecular formula C74H52Cl3F4N11O8 and a molecular weight of 1405.65 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.

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
PubChem CID160529170
Molecular FormulaC74H52Cl3F4N11O8
Molecular Weight1405.65 g/mol
Exact Mass1403.30
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
SMILESC=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/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)
InChIKeyQVHOKOZQFXDPKA-UHFFFAOYSA-N
XLogP15.09
TPSA255.34 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.65
LogP ≤ 515.09
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 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;2-[5-(2-fluorophenyl)-7-methyl-2-methylidene-3H-1,4-benzodiazepin-1-yl]acetic 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 (CID 160529170) 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.
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?
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 is 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?
The InChIKey is QVHOKOZQFXDPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2O2.C19H17FN2O2.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;1-12-7-8-17-15(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).
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?
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 has a molecular weight of 1405.65 g/mol, XLogP of 15.09, 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 is sourced from PubChem (CID 160529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).