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

• ChemBase ID: 186171
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: n12c([C@@H]3CN(C(=O)CCc4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1ccco1
• InChI: InChI=1S/C18H20N2O3/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/h1-5,8,13-14H,6-7,9-12H2
• InChIKey: JXACSEVZWOADEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242081
• PubChem CID: 929286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51333344
• LogD (pH = 7.4): 0.5133363
• Log P: 0.51333636
• Molar Refractivity: 88.362 cm^3
• Polarizability: 32.737892 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds