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

• ChemBase ID: 181330
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n12c([C@@H]3CN(C(=O)Cc4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O3/c1-25-17-7-5-14(6-8-17)10-20(24)21-11-15-9-16(13-21)18-3-2-4-19(23)22(18)12-15/h2-8,15-16H,9-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OIENWKZQEIDMSJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237240
• PubChem CID: 927670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.006757
• LogD (pH = 7.4): 1.0067573
• Log P: 1.0067573
• Molar Refractivity: 97.6793 cm^3
• Polarizability: 36.5336 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds