N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 182668
• Molecular Formular: C23H26FN3O3
• Molecular Mass: 411.4692432
• Monoisotopic Mass: 411.19581993
• SMILES: n12c(C3CN(C(=O)CCC(=O)NCCc4c(F)cccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)NCCc1ccccc1F
• InChI: InChI=1S/C23H26FN3O3/c24-19-5-2-1-4-17(19)10-11-25-21(28)8-9-22(29)26-13-16-12-18(15-26)20-6-3-7-23(30)27(20)14-16/h1-7,16,18H,8-15H2,(H,25,28)/t16-,18?/m0/s1
• InChIKey: JBUKTYKVQGJXQW-ATNAJCNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164238578
• PubChem CID: 16395503

CALCULATED PROPERTIES

• Acid pKa: 15.125596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7275196
• LogD (pH = 7.4): 0.7275211
• Log P: 0.7275211
• Molar Refractivity: 113.6904 cm^3
• Polarizability: 42.283188 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds