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

• ChemBase ID: 228018
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(cc5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H22N2O4/c1-27-17-5-6-18-15(8-22(26)28-20(18)9-17)12-23-10-14-7-16(13-23)19-3-2-4-21(25)24(19)11-14/h2-6,8-9,14,16H,7,10-13H2,1H3
• InChIKey: HQXUKSDVAQHLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283928
• PubChem CID: 71755137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3319999
• LogD (pH = 7.4): 0.44157597
• Log P: 1.2660832
• Molar Refractivity: 108.0302 cm^3
• Polarizability: 40.38367 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds