10'-fluoro-7'-methyl-4'-azaspiro[cyclopentane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione

• ChemBase ID: 60679
• Molecular Formular: C16H16FNO2
• Molecular Mass: 273.3021432
• Monoisotopic Mass: 273.11650698
• SMILES: N12C(=O)C(=O)c3c1c(C(CC12CCCC1)C)cc(c3)F
• Canonical SMILES: Fc1cc2C(C)CC3(N4c2c(c1)C(=O)C4=O)CCCC3
• InChI: InChI=1S/C16H16FNO2/c1-9-8-16(4-2-3-5-16)18-13-11(9)6-10(17)7-12(13)14(19)15(18)20/h6-7,9H,2-5,8H2,1H3
• InChIKey: PEWOKABNOXENPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10'-fluoro-7'-methyl-4'-azaspiro[cyclopentane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• IUPAC Traditional name: 10'-fluoro-7'-methyl-4'-azaspiro[cyclopentane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• Synonyms: 8'-Fluoro-6'-methyl-5',6'-dihydrospiro[cyclopen-tane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione

Database IDs

• MDL Number: MFCD08087954
• PubChem SID: 162026420
• PubChem CID: 16452317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0082583
• LogD (pH = 7.4): 3.0082583
• Log P: 3.0082583
• Molar Refractivity: 72.5693 cm^3
• Polarizability: 27.488504 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false