4-[4-(4-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carbonyl]morpholine

• ChemBase ID: 189122
• Molecular Formular: C23H23BrN2O2
• Molecular Mass: 439.34492
• Monoisotopic Mass: 438.09428999
• SMILES: c12c(C(=O)N3CCOCC3)cccc2C2C(C(N1)c1ccc(cc1)Br)CC=C2
• Canonical SMILES: Brc1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2C(=O)N1CCOCC1
• InChI: InChI=1S/C23H23BrN2O2/c24-16-9-7-15(8-10-16)21-18-4-1-3-17(18)19-5-2-6-20(22(19)25-21)23(27)26-11-13-28-14-12-26/h1-3,5-10,17-18,21,25H,4,11-14H2
• InChIKey: PQWMZFKKGXLRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carbonyl]morpholine
• IUPAC Traditional name: 4-[4-(4-bromophenyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carbonyl]morpholine

Database IDs

• PubChem SID: 164245032
• PubChem CID: 2872096

CALCULATED PROPERTIES

• Acid pKa: 15.0772295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4838576
• LogD (pH = 7.4): 4.4838786
• Log P: 4.483879
• Molar Refractivity: 116.9499 cm^3
• Polarizability: 43.277607 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds