7-fluoro-2-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline

• ChemBase ID: 598140
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: C(=O)(N1Cc2n(ccc2)CC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCn2c(C1)ccc2)C
• InChI: InChI=1S/C18H16FN3O/c1-12-9-16(15-5-4-13(19)10-17(15)20-12)18(23)22-8-7-21-6-2-3-14(21)11-22/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: QVUWCBICFBLNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• Synonyms: 4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-fluoro-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4783614
• LogD (pH = 7.4): 2.4794605
• Log P: 2.4794745
• Molar Refractivity: 85.8356 cm^3
• Polarizability: 33.282757 Å^3
• Polar Surface Area: 38.13 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: 2.74
• LOG S: -3.8
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1