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

• ChemBase ID: 227866
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n12c([C@@H]3CN(Cc4[nH]c(=O)c5c(n4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19-7-3-6-17-14-8-13(10-24(17)19)9-23(11-14)12-18-21-16-5-2-1-4-15(16)20(26)22-18/h1-7,13-14H,8-12H2,(H,21,22,26)
• InChIKey: LTQWZVKMMYOFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(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-[(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: 164283776
• PubChem CID: 71754984

CALCULATED PROPERTIES

• Acid pKa: 9.659333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5580779
• LogD (pH = 7.4): 0.5098247
• Log P: 0.5779638
• Molar Refractivity: 103.0538 cm^3
• Polarizability: 37.148876 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