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

• ChemBase ID: 219873
• Molecular Formular: C28H24N2O5
• Molecular Mass: 468.50056
• Monoisotopic Mass: 468.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5c(c(=O)c(co5)c5ccccc5)cc4)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)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C28H24N2O5/c31-26-8-4-7-24-20-11-18(14-30(24)26)13-29(15-20)27(32)17-34-21-9-10-22-25(12-21)35-16-23(28(22)33)19-5-2-1-3-6-19/h1-10,12,16,18,20H,11,13-15,17H2
• InChIKey: DAOIVUVMACGQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275783
• PubChem CID: 17571748

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2113147
• LogD (pH = 7.4): 2.2113147
• Log P: 2.2113147
• Molar Refractivity: 132.1385 cm^3
• Polarizability: 49.63849 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