(1S,9R)-11-[(2E)-3-phenylprop-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217310
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n12c([C@@H]3CN(C(=O)/C=C/c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-19(10-9-15-5-2-1-3-6-15)21-12-16-11-17(14-21)18-7-4-8-20(24)22(18)13-16/h1-10,16-17H,11-14H2/b10-9+
• InChIKey: FXDMXAOZVANHKY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(2E)-3-phenylprop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(2E)-3-phenylprop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273220
• PubChem CID: 8016685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.689087
• LogD (pH = 7.4): 1.6895152
• Log P: 1.6895206
• Molar Refractivity: 96.9104 cm^3
• Polarizability: 35.689964 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds