(3E)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methylidene}-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 184129
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: c12n(c(=O)c3c(n1)cccc3)CC/C/2=C\N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)/C=C/1\CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C22H21FN4O/c23-17-5-7-18(8-6-17)26-13-11-25(12-14-26)15-16-9-10-27-21(16)24-20-4-2-1-3-19(20)22(27)28/h1-8,15H,9-14H2/b16-15+
• InChIKey: LRJCUZOKFFTKRM-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methylidene}-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3E)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methylidene}-1H,2H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164240039
• PubChem CID: 1778892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7824342
• LogD (pH = 7.4): 3.1373472
• Log P: 3.144404
• Molar Refractivity: 110.0293 cm^3
• Polarizability: 39.543537 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds