7-fluoro-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 632873
• Molecular Formular: C22H22FN5O
• Molecular Mass: 391.4413832
• Monoisotopic Mass: 391.18083857
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1cncc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCCCn1cncc1
• InChI: InChI=1S/C22H22FN5O/c23-19-6-5-17-12-18(14-24-7-3-10-27-11-9-25-16-27)22(29)28(21(17)13-19)15-20-4-1-2-8-26-20/h1-2,4-6,8-9,11-13,16,24H,3,7,10,14-15H2
• InChIKey: JONZTIOCFXBARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[3-(imidazol-1-yl)propyl]amino}methyl)-1-(pyridin-2-ylmethyl)quinolin-2-one
• Synonyms: 7-fluoro-3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(2-pyridinylmethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.019324
• LogD (pH = 7.4): -0.119439095
• Log P: 1.5995475
• Molar Refractivity: 109.9148 cm^3
• Polarizability: 41.559727 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.18
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8