methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 359370
• Molecular Formular: C24H27ClFN3O5
• Molecular Mass: 491.9396832
• Monoisotopic Mass: 491.16232688
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(F)cccc1Cl)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CN(C(=O)C2)C)cc(=O)n2c1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H27ClFN3O5/c1-27-12-15(10-21(27)30)14-34-20-11-22(31)29-9-8-28(7-6-19(29)23(20)24(32)33-2)13-16-17(25)4-3-5-18(16)26/h3-5,11,15H,6-10,12-14H2,1-2H3
• InChIKey: WAAIIHDEKFRVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(2-chloro-6-fluorophenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2-chloro-6-fluorobenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): 0.26103368
• LogD (pH = 7.4): 1.0914532
• Log P: 1.1246916
• Molar Refractivity: 127.1684 cm^3
• Polarizability: 47.871933 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.67
• LOG S: -1.9
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6