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

• ChemBase ID: 221120
• Molecular Formular: C22H21ClN2O3
• Molecular Mass: 396.86674
• Monoisotopic Mass: 396.12407022
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(c(c5)Cl)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)Cl)C
• InChI: InChI=1S/C22H21ClN2O3/c1-13-5-20-17(8-18(13)23)15(7-22(27)28-20)11-24-9-14-6-16(12-24)19-3-2-4-21(26)25(19)10-14/h2-5,7-8,14,16H,6,9-12H2,1H3
• InChIKey: ADLODLYFZNNLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277030
• PubChem CID: 42648732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44076312
• LogD (pH = 7.4): 2.1199913
• Log P: 2.5412204
• Molar Refractivity: 111.413 cm^3
• Polarizability: 41.497105 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