5-(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 189550
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: N1(C(=O)c2c(C1=O)ccc(c1nc3c(c(=O)o1)cc(c(c3)OC)OC)c2)CCC(C)C
• Canonical SMILES: COc1cc2nc(oc(=O)c2cc1OC)c1ccc2c(c1)C(=O)N(C2=O)CCC(C)C
• InChI: InChI=1S/C23H22N2O6/c1-12(2)7-8-25-21(26)14-6-5-13(9-15(14)22(25)27)20-24-17-11-19(30-4)18(29-3)10-16(17)23(28)31-20/h5-6,9-12H,7-8H2,1-4H3
• InChIKey: NITBATPOEKSQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-4-oxo-4H-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione

Database IDs

• PubChem SID: 164245460
• PubChem CID: 1342818

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5962045
• LogD (pH = 7.4): 3.5962045
• Log P: 3.5962045
• Molar Refractivity: 115.6127 cm^3
• Polarizability: 42.4072 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds