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

• ChemBase ID: 227726
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: n12c([C@@H]3CN(CC(=O)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O3/c1-25-17-7-5-15(6-8-17)19(23)13-21-10-14-9-16(12-21)18-3-2-4-20(24)22(18)11-14/h2-8,14,16H,9-13H2,1H3
• InChIKey: IIKBYURVRVKHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283636
• PubChem CID: 8042008

CALCULATED PROPERTIES

• Acid pKa: 17.217865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24386264
• LogD (pH = 7.4): 1.0564091
• Log P: 1.1777455
• Molar Refractivity: 98.5879 cm^3
• Polarizability: 36.902393 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds