N-(2-benzyl-4-oxo-3,4-dihydroquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 192683
• Molecular Formular: C27H20N4O4
• Molecular Mass: 464.4721
• Monoisotopic Mass: 464.14845514
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nn1c(nc2c(c1=O)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)Nn1c(Cc2ccccc2)nc2c(c1=O)cccc2
• InChI: InChI=1S/C27H20N4O4/c32-24-19-11-6-9-17-13-14-30(23(17)19)27(35)22(24)25(33)29-31-21(15-16-7-2-1-3-8-16)28-20-12-5-4-10-18(20)26(31)34/h1-12,32H,13-15H2,(H,29,33)
• InChIKey: AJRLGJKOPZOGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzyl-4-oxo-3,4-dihydroquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: N-(2-benzyl-4-oxoquinazolin-3-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164248593
• PubChem CID: 54682399

CALCULATED PROPERTIES

• Acid pKa: 5.851671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4168766
• LogD (pH = 7.4): 1.0341249
• Log P: 2.5764697
• Molar Refractivity: 132.0053 cm^3
• Polarizability: 48.453175 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds