3-cyclohexylidene-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 181664
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c12n(c(=O)c3c(n1)cccc3)CCC2=C1CCCCC1
• Canonical SMILES: O=c1c2ccccc2nc2n1CCC2=C1CCCCC1
• InChI: InChI=1S/C17H18N2O/c20-17-14-8-4-5-9-15(14)18-16-13(10-11-19(16)17)12-6-2-1-3-7-12/h4-5,8-9H,1-3,6-7,10-11H2
• InChIKey: DBTRBIZMLSYADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylidene-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-cyclohexylidene-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164237574
• PubChem CID: 927752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1737876
• LogD (pH = 7.4): 3.175383
• Log P: 3.1754036
• Molar Refractivity: 81.5161 cm^3
• Polarizability: 29.854216 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds