9-fluoro-5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline

• ChemBase ID: 17993
• Molecular Formular: C18H18FNO
• Molecular Mass: 283.3400232
• Monoisotopic Mass: 283.13724242
• SMILES: N1C(C2C(c3c1ccc(c3)F)OCCC2)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)C1OCCCC1C(N2)c1ccccc1
• InChI: InChI=1S/C18H18FNO/c19-13-8-9-16-15(11-13)18-14(7-4-10-21-18)17(20-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,20H,4,7,10H2
• InChIKey: FTARFUAQODEMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-fluoro-5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• IUPAC Traditional name: 9-fluoro-5-phenyl-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• Synonyms: 9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

Database IDs

• MDL Number: MFCD07788463
• PubChem SID: 160981300
• PubChem CID: 6487063

CALCULATED PROPERTIES

• Acid pKa: 18.181932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6464474
• LogD (pH = 7.4): 3.6472933
• Log P: 3.647304
• Molar Refractivity: 82.1705 cm^3
• Polarizability: 30.984999 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false