methyl 3-[(3,5-difluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 575496
• Molecular Formular: C26H27F2N3O4
• Molecular Mass: 483.5070864
• Monoisotopic Mass: 483.1969628
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)F)F)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-26(33)25-22-6-8-30(17-19-12-20(27)14-21(28)13-19)9-10-31(22)24(32)15-23(25)35-11-3-5-18-4-2-7-29-16-18/h2,4,7,12-16H,3,5-6,8-11,17H2,1H3
• InChIKey: DNQBUXBHJLQARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3,5-difluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(3,5-difluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3,5-difluorobenzyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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): 1.3891426
• LogD (pH = 7.4): 2.7057304
• Log P: 2.7708848
• Molar Refractivity: 129.1969 cm^3
• Polarizability: 48.209084 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.51
• LOG S: -4.56
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8