(1S,9R)-11-[(6-methoxy-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: 227902
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)OC)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H25N3O3/c1-24-20-7-6-19(29-2)10-16(20)9-18(23(24)28)14-25-11-15-8-17(13-25)21-4-3-5-22(27)26(21)12-15/h3-7,9-10,15,17H,8,11-14H2,1-2H3
• InChIKey: XYJAPFGBEOKPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-methoxy-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-[(6-methoxy-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: 164283812
• PubChem CID: 71755021

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0641944
• LogD (pH = 7.4): -0.3985911
• Log P: 1.0400878
• Molar Refractivity: 114.9518 cm^3
• Polarizability: 42.673492 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds