3-[(3aR,9bS)-6,8-difluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl]pyridine

• ChemBase ID: 313074
• Molecular Formular: C17H14F2N2
• Molecular Mass: 284.3032664
• Monoisotopic Mass: 284.1125049
• SMILES: n1cccc(c1)C1Nc2c([C@@H]3[C@H]1CC=C3)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(N2)c1cccnc1
• InChI: InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16?/m0/s1
• InChIKey: NJZHEQOUHLZCOX-FTLRAWMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,9bS)-6,8-difluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl]pyridine
• IUPAC Traditional name: 3-[(3aR,9bS)-6,8-difluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl]pyridine
• Synonyms: Golgicide A

Database IDs

• CAS Number: 1139889-93-2

CALCULATED PROPERTIES

• Acid pKa: 14.197743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9847121
• LogD (pH = 7.4): 3.052412
• Log P: 3.0533657
• Molar Refractivity: 79.6567 cm^3
• Polarizability: 28.831083 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ATPase

Product Information

• Salt Data: Free Base