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

• ChemBase ID: 227401
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(cc5)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20N2O4/c24-16-4-5-17-14(7-21(26)27-19(17)8-16)11-22-9-13-6-15(12-22)18-2-1-3-20(25)23(18)10-13/h1-5,7-8,13,15,24H,6,9-12H2
• InChIKey: DQWGUKCFDDPOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283311
• PubChem CID: 71754530

CALCULATED PROPERTIES

• Acid pKa: 7.5078936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4381527
• LogD (pH = 7.4): 0.14677113
• Log P: 0.29079047
• Molar Refractivity: 103.5479 cm^3
• Polarizability: 38.473896 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds