N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 750654
• Molecular Formular: C27H33FN4O3
• Molecular Mass: 480.5743232
• Monoisotopic Mass: 480.25366916
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C27H33FN4O3/c1-18-14-23(26(33)29-19(18)2)27(34)32(12-13-35-3)17-21-15-20-8-9-22(28)16-24(20)30-25(21)31-10-6-4-5-7-11-31/h8-9,14-16H,4-7,10-13,17H2,1-3H3,(H,29,33)
• InChIKey: RNIUWWFGMOAYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5600748
• LogD (pH = 7.4): 3.6636415
• Log P: 3.6652389
• Molar Refractivity: 137.1152 cm^3
• Polarizability: 52.0404 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -6.81
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6