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

• ChemBase ID: 221426
• Molecular Formular: C27H25ClN2O4
• Molecular Mass: 476.9514
• Monoisotopic Mass: 476.15028497
• SMILES: n12c([C@@H]3CN(Cc4c5c(c(=O)c(co5)c5ccccc5)ccc4O)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)occ(c2=O)c1ccccc1.Cl
• InChI: InChI=1S/C27H24N2O4.ClH/c30-24-10-9-20-26(32)22(18-5-2-1-3-6-18)16-33-27(20)21(24)15-28-12-17-11-19(14-28)23-7-4-8-25(31)29(23)13-17;/h1-10,16-17,19,30H,11-15H2;1H
• InChIKey: CXBRFSKBKQGEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277336
• PubChem CID: 52994263

CALCULATED PROPERTIES

• Acid pKa: 5.314501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3468605
• LogD (pH = 7.4): 1.5313913
• Log P: 1.5430421
• Molar Refractivity: 128.4987 cm^3
• Polarizability: 48.03207 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds