5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol

C21H17FN4O4 — CID 138579889

About 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol

5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol (PubChem CID 138579889) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol
• PubChem CID: 138579889
• Molecular Formula: C21H17FN4O4
• Molecular Weight: 408.39 g/mol
• Exact Mass: 408.12
• IUPAC Name: 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol
• SMILES: C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)c1c(O)c(O)c(O)c(O)c1F
• InChI: InChI=1S/C21H17FN4O4/c1-10(16-17(22)19(28)21(30)20(29)18(16)27)25-15-6-13-5-11(3-4-12(13)7-24-15)14-8-23-9-26(14)2/h3-9,27-30H,1H2,2H3,(H,24,25)
• InChIKey: ILLPUDRQBFYJLK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 123.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.39
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol?

The IUPAC name of 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol (CID 138579889) is 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol.

What is the SMILES notation for 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol?

The canonical SMILES for 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol is C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)c1c(O)c(O)c(O)c(O)c1F.

What is the InChIKey of 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol?

The InChIKey is ILLPUDRQBFYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-10(16-17(22)19(28)21(30)20(29)18(16)27)25-15-6-13-5-11(3-4-12(13)7-24-15)14-8-23-9-26(14)2/h3-9,27-30H,1H2,2H3,(H,24,25).

What are the key properties of 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol?

5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol has a molecular weight of 408.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-6-[1-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]amino]ethenyl]benzene-1,2,3,4-tetrol is sourced from PubChem (CID 138579889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).