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

• ChemBase ID: 186796
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: n12c([C@@H]3CN(C(=O)/C=C/c4occc4)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/c1ccco1
• InChI: InChI=1S/C18H18N2O3/c21-17(7-6-15-3-2-8-23-15)19-10-13-9-14(12-19)16-4-1-5-18(22)20(16)11-13/h1-8,13-14H,9-12H2/b7-6+
• InChIKey: TXQCXCNVHIUDLG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242706
• PubChem CID: 933169

CALCULATED PROPERTIES

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74942416
• LogD (pH = 7.4): 0.74976295
• Log P: 0.7497673
• Molar Refractivity: 89.3013 cm^3
• Polarizability: 32.568226 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds