7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid

C23H20FN3O4 — CID 123716990

IUPAC7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1c(C(c1ccncc1)N1CCNCC1)c(O)c1cc(F)ccc12
InChIInChI=1S/C23H20FN3O4/c24-14-1-2-15-16(11-14)21(28)19(18-17(23(29)30)12-31-22(15)18)20(13-3-5-25-6-4-13)27-9-7-26-8-10-27/h1-6,11-12,20,26,28H,7-10H2,(H,29,30)
InChIKeyGARBRJOMUDEMMQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.52
Rot. Bonds4

About 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid

7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 123716990) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid
PubChem CID123716990
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1c(C(c1ccncc1)N1CCNCC1)c(O)c1cc(F)ccc12
InChIInChI=1S/C23H20FN3O4/c24-14-1-2-15-16(11-14)21(28)19(18-17(23(29)30)12-31-22(15)18)20(13-3-5-25-6-4-13)27-9-7-26-8-10-27/h1-6,11-12,20,26,28H,7-10H2,(H,29,30)
InChIKeyGARBRJOMUDEMMQ-UHFFFAOYSA-N
XLogP3.52
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid (CID 123716990) is 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid is O=C(O)c1coc2c1c(C(c1ccncc1)N1CCNCC1)c(O)c1cc(F)ccc12.
What is the InChIKey of 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is GARBRJOMUDEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-14-1-2-15-16(11-14)21(28)19(18-17(23(29)30)12-31-22(15)18)20(13-3-5-25-6-4-13)27-9-7-26-8-10-27/h1-6,11-12,20,26,28H,7-10H2,(H,29,30).
What are the key properties of 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid?
7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 421.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-hydroxy-4-[piperazin-1-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 123716990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).