methyl 3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 322543
• Molecular Formular: C24H27ClFN3O5
• Molecular Mass: 491.9396832
• Monoisotopic Mass: 491.16232688
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)F)Cl)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C24H27ClFN3O5/c1-33-24(32)23-19-6-8-27(15-16-4-5-17(26)13-18(16)25)9-10-29(19)22(31)14-20(23)34-12-11-28-7-2-3-21(28)30/h4-5,13-14H,2-3,6-12,15H2,1H3
• InChIKey: YETCKTOEXWQATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2-chloro-4-fluorophenyl)methyl]-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-chloro-4-fluorobenzyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45046824
• LogD (pH = 7.4): 1.4163547
• Log P: 1.4647387
• Molar Refractivity: 127.1592 cm^3
• Polarizability: 47.87204 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -1.66
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7