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

• ChemBase ID: 228213
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=c1c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-23-19-6-3-2-5-16(19)10-18(22(23)27)14-24-11-15-9-17(13-24)20-7-4-8-21(26)25(20)12-15/h2-8,10,15,17H,9,11-14H2,1H3
• InChIKey: NBKGNXIGMLQADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284123
• PubChem CID: 71755328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9644221
• LogD (pH = 7.4): -0.33816114
• Log P: 1.1977592
• Molar Refractivity: 108.4886 cm^3
• Polarizability: 40.157288 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds