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

• ChemBase ID: 221531
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(cc5ccc4O)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C27H24N2O4/c30-24-10-9-19-12-21(18-5-2-1-3-6-18)27(32)33-26(19)22(24)16-28-13-17-11-20(15-28)23-7-4-8-25(31)29(23)14-17/h1-10,12,17,20,30H,11,13-16H2
• InChIKey: VQRWNRTZFBOALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(7-hydroxy-2-oxo-3-phenyl-2H-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-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: 164277441
• PubChem CID: 42234371

CALCULATED PROPERTIES

• Acid pKa: 6.598618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5531145
• LogD (pH = 7.4): 1.5824112
• Log P: 1.6212602
• Molar Refractivity: 128.7592 cm^3
• Polarizability: 48.12069 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