4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-fluoro-2-methylquinoline

• ChemBase ID: 691781
• Molecular Formular: C19H15FN2O
• Molecular Mass: 306.3336032
• Monoisotopic Mass: 306.11684133
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H15FN2O/c1-12-8-17(16-7-6-15(20)9-18(16)21-12)19(23)22-10-13-4-2-3-5-14(13)11-22/h2-9H,10-11H2,1H3
• InChIKey: IJYJHXCFRADDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-fluoro-2-methylquinoline
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-7-fluoro-2-methylquinoline
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-7-fluoro-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.177563
• LogD (pH = 7.4): 3.1786516
• Log P: 3.1786654
• Molar Refractivity: 86.8262 cm^3
• Polarizability: 33.732937 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.56
• LOG S: -3.62
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1