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

• ChemBase ID: 219706
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(c5c(=O)oc6c(c5)cccc6)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H22N2O4/c30-25-10-4-8-23-21-11-17(15-29(23)25)14-28(16-21)26(31)20-7-3-6-18(12-20)22-13-19-5-1-2-9-24(19)33-27(22)32/h1-10,12-13,17,21H,11,14-16H2
• InChIKey: XMYMUEJXVCUOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275616
• PubChem CID: 16409598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6624577
• LogD (pH = 7.4): 2.6624646
• Log P: 2.6624646
• Molar Refractivity: 127.1074 cm^3
• Polarizability: 46.984497 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds