6-(furan-2-ylmethyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 200917
• Molecular Formular: C20H14N2O3
• Molecular Mass: 330.33676
• Monoisotopic Mass: 330.10044232
• SMILES: N12C(N(C(=O)c3c2cccc3)Cc2occc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2N2C(N1Cc1ccco1)c1ccccc1C2=O
• InChI: InChI=1S/C20H14N2O3/c23-19-16-9-3-4-10-17(16)22-18(21(19)12-13-6-5-11-25-13)14-7-1-2-8-15(14)20(22)24/h1-11,18H,12H2
• InChIKey: WFTBGSSAHGXLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-ylmethyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 6-(furan-2-ylmethyl)-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164256827
• PubChem CID: 3858008

CALCULATED PROPERTIES

• Acid pKa: 15.104311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9174893
• LogD (pH = 7.4): 2.9174893
• Log P: 2.9174893
• Molar Refractivity: 91.9059 cm^3
• Polarizability: 34.44674 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds