N-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase ID: 190641
• Molecular Formular: C24H22FN3O7
• Molecular Mass: 483.4457832
• Monoisotopic Mass: 483.14417828
• SMILES: N1(C(=O)/C(=C/c2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)F
• Canonical SMILES: COc1c(/C=C/2\C(=O)NC(=O)N(C2=O)c2ccc(cc2)F)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H22FN3O7/c1-13(29)27(2)9-8-14-10-19-21(35-12-34-19)20(33-3)17(14)11-18-22(30)26-24(32)28(23(18)31)16-6-4-15(25)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,30,32)/b18-11+
• InChIKey: KFYVRZSXGXXGAH-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: N-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

Database IDs

• PubChem SID: 164246551
• PubChem CID: 1745683

CALCULATED PROPERTIES

• Acid pKa: 7.3116913
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7236812
• LogD (pH = 7.4): 1.3888566
• Log P: 1.7302545
• Molar Refractivity: 120.8109 cm^3
• Polarizability: 45.940033 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn-anti isomers
• Classification: Derivatives & analogs of Natural Compounds