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

• ChemBase ID: 201064
• Molecular Formular: C31H28FN3O7
• Molecular Mass: 573.5683232
• Monoisotopic Mass: 573.19112847
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)CCc2ccc(cc2)F)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C31H28FN3O7/c1-34(29(37)20-6-4-3-5-7-20)14-13-21-16-25-27(42-18-41-25)26(40-2)23(21)17-24-28(36)33-31(39)35(30(24)38)15-12-19-8-10-22(32)11-9-19/h3-11,16-17H,12-15,18H2,1-2H3,(H,33,36,39)/b24-17-
• InChIKey: WFPXCOGZJHXMJY-ULJHMMPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256974
• PubChem CID: 16399775

CALCULATED PROPERTIES

• Acid pKa: 7.834192
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.9376202
• LogD (pH = 7.4): 3.805348
• Log P: 3.9396048
• Molar Refractivity: 151.0714 cm^3
• Polarizability: 57.086082 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds