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

• ChemBase ID: 227491
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n12c([C@@H]3CN(Cc4nc(no4)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N4O3/c1-27-17-7-5-15(6-8-17)21-22-19(28-23-21)13-24-10-14-9-16(12-24)18-3-2-4-20(26)25(18)11-14/h2-8,14,16H,9-13H2,1H3
• InChIKey: SRWKKHYVCDLJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164283401
• PubChem CID: 71754622

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.028066242
• LogD (pH = 7.4): 1.7234093
• Log P: 2.166342
• Molar Refractivity: 118.653 cm^3
• Polarizability: 40.397648 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds