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

• ChemBase ID: 186273
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: n12c([C@@H]3CN(C(=O)C4CC(OCC4)(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H26N2O3/c1-19(2)9-14(6-7-24-19)18(23)20-10-13-8-15(12-20)16-4-3-5-17(22)21(16)11-13/h3-5,13-15H,6-12H2,1-2H3
• InChIKey: QHHWCSVBSCFMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242183
• PubChem CID: 16396533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44820496
• LogD (pH = 7.4): 0.44824564
• Log P: 0.44824615
• Molar Refractivity: 94.3019 cm^3
• Polarizability: 35.44631 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds