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

• ChemBase ID: 218937
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@@H]2n3c(C[C@H](C1)C2)cccc3=O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-7-3-4-15-8-14-9-16(25(15)19)11-23(10-14)20(27)12-24-13-22-18-6-2-1-5-17(18)21(24)28/h1-7,13-14,16H,8-12H2
• InChIKey: KYBUFSNCAQUFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274847
• PubChem CID: 16408875

CALCULATED PROPERTIES

• Acid pKa: 16.220694
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3369538
• LogD (pH = 7.4): 0.3380786
• Log P: 0.33809295
• Molar Refractivity: 107.491 cm^3
• Polarizability: 38.698467 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds