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

• ChemBase ID: 228034
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: n12c([C@@H]3CN(Cc4[nH]c(=O)c5c(n4)cc(cc5)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]c2=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-14-4-5-15-16(7-14)22-18(23-20(15)27)11-24-8-12-6-13(10-24)17-2-1-3-19(26)25(17)9-12/h1-5,7,12-13H,6,8-11H2,(H,22,23,27)
• InChIKey: CBYJQMFPSVGCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283944
• PubChem CID: 71755153

CALCULATED PROPERTIES

• Acid pKa: 9.654453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14418346
• LogD (pH = 7.4): 1.1274217
• Log P: 1.1820085
• Molar Refractivity: 107.8586 cm^3
• Polarizability: 39.046467 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds