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

• ChemBase ID: 216521
• Molecular Formular: C28H24N2O5
• Molecular Mass: 468.50056
• Monoisotopic Mass: 468.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(cc(=O)o5)c5ccccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3n(C4)c(=O)ccc3)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C28H24N2O5/c31-26-8-4-7-24-20-11-18(15-30(24)26)14-29(16-20)27(32)17-34-21-9-10-22-23(19-5-2-1-3-6-19)13-28(33)35-25(22)12-21/h1-10,12-13,18,20H,11,14-17H2
• InChIKey: MITKRCKTPAUKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(2-oxo-4-phenyl-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-[(2-oxo-4-phenylchromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272431
• PubChem CID: 16406825

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0903046
• LogD (pH = 7.4): 2.0903046
• Log P: 2.0903046
• Molar Refractivity: 141.4996 cm^3
• Polarizability: 49.653225 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds