6-(3-bromophenyl)-9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 186024
• Molecular Formular: C23H17BrN2O4
• Molecular Mass: 465.29608
• Monoisotopic Mass: 464.03716903
• SMILES: N12C(N(C(=O)c3c2cccc3)c2cc(Br)ccc2)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2N(c2cccc(c2)Br)C(=O)c2c1cccc2
• InChI: InChI=1S/C23H17BrN2O4/c1-29-18-11-10-16-19(20(18)30-2)23(28)26-17-9-4-3-8-15(17)22(27)25(21(16)26)14-7-5-6-13(24)12-14/h3-12,21H,1-2H3
• InChIKey: VCZWMMMGBNHNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-bromophenyl)-9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 6-(3-bromophenyl)-9,10-dimethoxy-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164241934
• PubChem CID: 3469724

CALCULATED PROPERTIES

• Acid pKa: 14.422405
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2441382
• LogD (pH = 7.4): 4.2441382
• Log P: 4.2441382
• Molar Refractivity: 115.2292 cm^3
• Polarizability: 43.737103 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds