(1R,9S)-11-(4,5-dimethylfuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 192008
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: n12c([C@@H]3CN(C(=O)c4oc(c(c4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1oc(c(c1)C)C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H20N2O3/c1-11-6-16(23-12(11)2)18(22)19-8-13-7-14(10-19)15-4-3-5-17(21)20(15)9-13/h3-6,13-14H,7-10H2,1-2H3
• InChIKey: QEGVJSOOOAAUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(4,5-dimethylfuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-(4,5-dimethylfuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164247918
• PubChem CID: 906030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95749235
• LogD (pH = 7.4): 0.9574925
• Log P: 0.9574925
• Molar Refractivity: 89.7465 cm^3
• Polarizability: 32.38323 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds