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

• ChemBase ID: 220882
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(c(c5)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C23H24N2O3/c1-14-6-19-17(9-23(27)28-21(19)7-15(14)2)12-24-10-16-8-18(13-24)20-4-3-5-22(26)25(20)11-16/h3-7,9,16,18H,8,10-13H2,1-2H3
• InChIKey: HIMWYTDPPNFTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276792
• PubChem CID: 42648688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27545375
• LogD (pH = 7.4): 1.4957734
• Log P: 2.4505973
• Molar Refractivity: 111.6494 cm^3
• Polarizability: 41.389183 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds