(1S,9R)-11-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216721
• Molecular Formular: C30H28N2O5
• Molecular Mass: 496.55372
• Monoisotopic Mass: 496.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c(c(c5cc4)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H28N2O5/c1-19-24-11-10-23(14-27(24)37-30(35)25(19)13-20-6-3-2-4-7-20)36-18-29(34)31-15-21-12-22(17-31)26-8-5-9-28(33)32(26)16-21/h2-11,14,21-22H,12-13,15-18H2,1H3
• InChIKey: DKHKBUNQNADSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272631
• PubChem CID: 16406951

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9304237
• LogD (pH = 7.4): 2.9304237
• Log P: 2.9304237
• Molar Refractivity: 141.282 cm^3
• Polarizability: 53.340508 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds