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

• ChemBase ID: 190509
• Molecular Formular: C30H26FN3O7
• Molecular Mass: 559.5417432
• Monoisotopic Mass: 559.17547841
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)Cc1ccc(F)cc1
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)Cc2ccc(cc2)F)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C30H26FN3O7/c1-33(28(36)19-6-4-3-5-7-19)13-12-20-14-24-26(41-17-40-24)25(39-2)22(20)15-23-27(35)32-30(38)34(29(23)37)16-18-8-10-21(31)11-9-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,32,35,38)/b23-15-
• InChIKey: VVTLLWDLUBWXFI-HAHDFKILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[(5Z)-1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164246419
• PubChem CID: 16397542

CALCULATED PROPERTIES

• Acid pKa: 7.8255286
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.648919
• LogD (pH = 7.4): 3.514376
• Log P: 3.6509435
• Molar Refractivity: 146.3164 cm^3
• Polarizability: 55.253105 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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