(5Z)-1-(2-fluorophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 194815
• Molecular Formular: C24H23FN4O5S
• Molecular Mass: 498.5266232
• Monoisotopic Mass: 498.13731908
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1c(F)cccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=S)N(C2=O)c2ccccc2F)C)cc2c1OCO2
• InChI: InChI=1S/C24H23FN4O5S/c1-28-8-7-13-9-18-20(34-12-33-18)21(32-2)19(13)17(28)11-26-10-14-22(30)27-24(35)29(23(14)31)16-6-4-3-5-15(16)25/h3-6,9-10,17,26H,7-8,11-12H2,1-2H3,(H,27,30,35)/b14-10-
• InChIKey: DRXYPGJWJRWFHW-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-1-(2-fluorophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: (5Z)-1-(2-fluorophenyl)-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164250725
• PubChem CID: 16398412

CALCULATED PROPERTIES

• Acid pKa: 6.6661944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2556754
• LogD (pH = 7.4): 2.0868106
• Log P: 2.1671162
• Molar Refractivity: 129.4857 cm^3
• Polarizability: 49.77703 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds