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

• ChemBase ID: 186270
• Molecular Formular: C22H16N2O2
• Molecular Mass: 340.37464
• Monoisotopic Mass: 340.12117776
• SMILES: N12[C@H](N(C(=O)c3c2cccc3)Cc2ccccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2N2[C@H](N1Cc1ccccc1)c1ccccc1C2=O
• InChI: InChI=1S/C22H16N2O2/c25-21-18-12-6-7-13-19(18)24-20(16-10-4-5-11-17(16)22(24)26)23(21)14-15-8-2-1-3-9-15/h1-13,20H,14H2/t20-/m0/s1
• InChIKey: BLMZEXAIXSZDJW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242180
• PubChem CID: 932866

CALCULATED PROPERTIES

• Acid pKa: 15.111513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8572426
• LogD (pH = 7.4): 3.8572426
• Log P: 3.8572426
• Molar Refractivity: 99.515 cm^3
• Polarizability: 37.57868 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds