(9R)-11-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187731
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n12c(C3CN(/C=C/C(=O)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N2O3/c1-26-18-7-5-16(6-8-18)20(24)9-10-22-12-15-11-17(14-22)19-3-2-4-21(25)23(19)13-15/h2-10,15,17H,11-14H2,1H3/b10-9+/t15-,17?/m1/s1
• InChIKey: ARSZJSLBICRBET-RYIQHWKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R)-11-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9R)-11-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243641
• PubChem CID: 16396888

CALCULATED PROPERTIES

• Acid pKa: 17.55562
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0025821
• LogD (pH = 7.4): 1.6131626
• Log P: 1.630575
• Molar Refractivity: 103.5111 cm^3
• Polarizability: 38.112614 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds