3-{8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine

• ChemBase ID: 14692
• Molecular Formular: C17H15FN2
• Molecular Mass: 266.3128032
• Monoisotopic Mass: 266.12192671
• SMILES: C12C(c3c(NC1c1cccnc1)ccc(c3)F)C=CC2
• Canonical SMILES: Fc1ccc2c(c1)C1C=CCC1C(N2)c1cccnc1
• InChI: InChI=1S/C17H15FN2/c18-12-6-7-16-15(9-12)13-4-1-5-14(13)17(20-16)11-3-2-8-19-10-11/h1-4,6-10,13-14,17,20H,5H2
• InChIKey: JZIPVNHGWYQPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine
• IUPAC Traditional name: 3-{8-fluoro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}pyridine
• Synonyms: 8-Fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

Database IDs

• MDL Number: MFCD02226019
• PubChem SID: 160977999
• PubChem CID: 2976218

CALCULATED PROPERTIES

• Acid pKa: 18.78326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8403597
• LogD (pH = 7.4): 2.909687
• Log P: 2.9106638
• Molar Refractivity: 79.4403 cm^3
• Polarizability: 29.155453 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false