3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 863834
• Molecular Formular: C24H25ClFN3O3S
• Molecular Mass: 489.9900032
• Monoisotopic Mass: 489.12891858
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(F)cccc1Cl)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H25ClFN3O3S/c1-27(13-16-7-11-33-15-16)24(31)23-20-6-8-28(14-17-18(25)4-3-5-19(17)26)9-10-29(20)22(30)12-21(23)32-2/h3-5,7,11-12,15H,6,8-10,13-14H2,1-2H3
• InChIKey: MNEYWFGCMOSBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2-chloro-6-fluorobenzyl)-9-methoxy-N-methyl-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0890746
• LogD (pH = 7.4): 2.7386618
• Log P: 2.758294
• Molar Refractivity: 130.5385 cm^3
• Polarizability: 48.65192 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.67
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5