(1S,9R)-11-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228061
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n12c([C@@H]3CN(Cc4nc(no4)c4occc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O3/c23-17-5-1-3-14-13-7-12(9-22(14)17)8-21(10-13)11-16-19-18(20-25-16)15-4-2-6-24-15/h1-6,12-13H,7-11H2
• InChIKey: JGMZQIFGNWRPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283971
• PubChem CID: 71755179

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5639114
• LogD (pH = 7.4): 1.0714387
• Log P: 1.4180223
• Molar Refractivity: 104.5807 cm^3
• Polarizability: 34.78897 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds