6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

C24H22FN3O4 — CID 71766542

IUPAC6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCN1CCN(C(c2ccncc2)c2c(O)c3c(F)cccc3c3occ(C(=O)O)c23)CC1
InChIInChI=1S/C24H22FN3O4/c1-27-9-11-28(12-10-27)21(14-5-7-26-8-6-14)20-19-16(24(30)31)13-32-23(19)15-3-2-4-17(25)18(15)22(20)29/h2-8,13,21,29H,9-12H2,1H3,(H,30,31)
InChIKeyXUSXSTRHZNBNOG-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.86
Rot. Bonds4

About 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid

6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71766542) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71766542
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
SMILESCN1CCN(C(c2ccncc2)c2c(O)c3c(F)cccc3c3occ(C(=O)O)c23)CC1
InChIInChI=1S/C24H22FN3O4/c1-27-9-11-28(12-10-27)21(14-5-7-26-8-6-14)20-19-16(24(30)31)13-32-23(19)15-3-2-4-17(25)18(15)22(20)29/h2-8,13,21,29H,9-12H2,1H3,(H,30,31)
InChIKeyXUSXSTRHZNBNOG-UHFFFAOYSA-N
XLogP3.86
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
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 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid (CID 71766542) is 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is CN1CCN(C(c2ccncc2)c2c(O)c3c(F)cccc3c3occ(C(=O)O)c23)CC1.
What is the InChIKey of 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is XUSXSTRHZNBNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-27-9-11-28(12-10-27)21(14-5-7-26-8-6-14)20-19-16(24(30)31)13-32-23(19)15-3-2-4-17(25)18(15)22(20)29/h2-8,13,21,29H,9-12H2,1H3,(H,30,31).
What are the key properties of 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid?
6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71766542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).