(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C40H30Cl2F2N6O4 — CID 161002905

IUPAC(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Cl)ccc1-2.C[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cnc(C(=O)O)c21
InChIInChI=1S/C21H17ClFN3O2.C19H13ClFN3O2/c1-3-28-21(27)19-20-12(2)25-18(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)26(20)11-24-19;1-10-18-17(19(25)26)22-9-24(18)15-7-6-11(20)8-13(15)16(23-10)12-4-2-3-5-14(12)21/h4-12H,3H2,1-2H3;2-10H,1H3,(H,25,26)/t12-;10-/m11/s1
InChIKeyTWCSHZXRTSEIAR-FKXFFHFRSA-N
MW767.62 g/mol
LogP9.03
Rot. Bonds5

About (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 161002905) has the molecular formula C40H30Cl2F2N6O4 and a molecular weight of 767.62 g/mol. Its IUPAC name is (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID161002905
Molecular FormulaC40H30Cl2F2N6O4
Molecular Weight767.62 g/mol
Exact Mass766.17
IUPAC Name(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Cl)ccc1-2.C[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cnc(C(=O)O)c21
InChIInChI=1S/C21H17ClFN3O2.C19H13ClFN3O2/c1-3-28-21(27)19-20-12(2)25-18(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)26(20)11-24-19;1-10-18-17(19(25)26)22-9-24(18)15-7-6-11(20)8-13(15)16(23-10)12-4-2-3-5-14(12)21/h4-12H,3H2,1-2H3;2-10H,1H3,(H,25,26)/t12-;10-/m11/s1
InChIKeyTWCSHZXRTSEIAR-FKXFFHFRSA-N
XLogP9.03
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.62
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 161002905) is (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1[C@@H](C)N=C(c1ccccc1F)c1cc(Cl)ccc1-2.C[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2cnc(C(=O)O)c21.
What is the InChIKey of (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is TWCSHZXRTSEIAR-FKXFFHFRSA-N. The full InChI is InChI=1S/C21H17ClFN3O2.C19H13ClFN3O2/c1-3-28-21(27)19-20-12(2)25-18(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)26(20)11-24-19;1-10-18-17(19(25)26)22-9-24(18)15-7-6-11(20)8-13(15)16(23-10)12-4-2-3-5-14(12)21/h4-12H,3H2,1-2H3;2-10H,1H3,(H,25,26)/t12-;10-/m11/s1.
What are the key properties of (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
(4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 767.62 g/mol, XLogP of 9.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl (4R)-8-chloro-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 161002905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).