(1S,9R)-11-[(7-hydroxy-2-methyl-4-oxo-3-phenyl-4H-chromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221914
• Molecular Formular: C28H26N2O4
• Molecular Mass: 454.51704
• Monoisotopic Mass: 454.18925732
• SMILES: c12c(c(=O)c(c(o1)C)c1ccccc1)ccc(c2CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C28H26N2O4/c1-17-26(19-6-3-2-4-7-19)27(33)21-10-11-24(31)22(28(21)34-17)16-29-13-18-12-20(15-29)23-8-5-9-25(32)30(23)14-18/h2-11,18,20,31H,12-16H2,1H3
• InChIKey: XODZJXAEIMMSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(7-hydroxy-2-methyl-4-oxo-3-phenyl-4H-chromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(7-hydroxy-2-methyl-4-oxo-3-phenylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277824
• PubChem CID: 29148571

CALCULATED PROPERTIES

• Acid pKa: 5.3058753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5535145
• LogD (pH = 7.4): 1.7329004
• Log P: 1.7457546
• Molar Refractivity: 134.3178 cm^3
• Polarizability: 49.873615 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds