N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

• ChemBase ID: 6110
• Molecular Formular: C21H18FN3O6
• Molecular Mass: 427.3825232
• Monoisotopic Mass: 427.11796353
• SMILES: FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(C(=O)C(=O)NC2=O)c1
• Canonical SMILES: FCCOc1cccc(c1)NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
• InChI: InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
• InChIKey: DQXBKUVWJSZHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
• IUPAC Traditional name: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-2H-isoquinolin-6-yl)butanediamide
• Synonyms: N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

Database IDs

• PubChem SID: 160969535; 99444970
• PubChem CID: 24883488

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.640888
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.86056703
• LogD (pH = 7.4): -0.4545657
• Log P: 1.0932753
• Molar Refractivity: 109.3533 cm^3
• Polarizability: 39.836643 Å^3
• Polar Surface Area: 130.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -4.33
• Solubility (Water): 1.99e-02 g/l

DETAILS

DrugBank - DB08499

Drug information: experimental