3a-phenyl-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-1-one

• ChemBase ID: 220463
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: C12(N(C(=O)CC2)Cc2c(N1)cccc2)c1ccccc1
• Canonical SMILES: O=C1CCC2(N1Cc1ccccc1N2)c1ccccc1
• InChI: InChI=1S/C17H16N2O/c20-16-10-11-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)12-19(16)17/h1-9,18H,10-12H2
• InChIKey: SOKNRZIPTGSPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a-phenyl-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazolin-1-one
• IUPAC Traditional name: 3a-phenyl-2H,3H,4H,9H-pyrrolo[2,1-b]quinazolin-1-one

Database IDs

• PubChem SID: 164276373
• PubChem CID: 17168632

CALCULATED PROPERTIES

• Acid pKa: 13.27522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7257497
• LogD (pH = 7.4): 2.7257495
• Log P: 2.7257497
• Molar Refractivity: 79.5602 cm^3
• Polarizability: 30.019402 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds