4-(4-fluorophenyl)-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one

• ChemBase ID: 169172
• Molecular Formular: C17H18FNO
• Molecular Mass: 271.3293232
• Monoisotopic Mass: 271.13724242
• SMILES: C1CCCc2c(CC1)[nH]c(=O)cc2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c2c1CCCCCC2
• InChI: InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)
• InChIKey: NHKNCECTTVQJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-1H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-one
• Synonyms: 4-(4-Fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2(1H)-one

Database IDs

• CAS Number: 132812-72-7
• PubChem SID: 162263304
• PubChem CID: 15020581

CALCULATED PROPERTIES

• Acid pKa: 11.71407
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5133986
• LogD (pH = 7.4): 3.5133803
• Log P: 3.513399
• Molar Refractivity: 79.2646 cm^3
• Polarizability: 29.57005 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595210

An intermediate of Blonanserin (B595850).

REFERENCES

• Ridge, D., et al.: J. Med. Chem., 22, 1385 (1979)
• Suzuki, K., et al.: Anal. Sci., 18, 1289 (1979)