1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-phenylbutane-1,4-dione

• ChemBase ID: 184669
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-19(16-5-2-1-3-6-16)9-10-20(25)22-12-15-11-17(14-22)18-7-4-8-21(26)23(18)13-15/h1-8,15,17H,9-14H2/t15-,17+/m1/s1
• InChIKey: MFLKMPDOTUQELR-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-4-phenylbutane-1,4-dione

Database IDs

• PubChem SID: 164240579
• PubChem CID: 1787918

CALCULATED PROPERTIES

• Acid pKa: 14.964174
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90918887
• LogD (pH = 7.4): 0.9091904
• Log P: 0.9091905
• Molar Refractivity: 101.2046 cm^3
• Polarizability: 37.75408 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds