(1S,9S)-11-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221161
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(cc5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-5-6-18-16(9-22(26)27-20(18)7-14)12-23-10-15-8-17(13-23)19-3-2-4-21(25)24(19)11-15/h2-7,9,15,17H,8,10-13H2,1H3
• InChIKey: SAYQOQIMQXWQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[(7-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277071
• PubChem CID: 42648737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8024153
• LogD (pH = 7.4): 0.96782714
• Log P: 1.9371759
• Molar Refractivity: 106.6082 cm^3
• Polarizability: 39.625282 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds