4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid

C24H22FN3O4 — CID 71765965

IUPAC4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESCN1CCN(C(c2ccnc(F)c2)c2c(O)c3ccccc3c3occ(C(=O)O)c23)CC1
InChIInChI=1S/C24H22FN3O4/c1-27-8-10-28(11-9-27)21(14-6-7-26-18(25)12-14)20-19-17(24(30)31)13-32-23(19)16-5-3-2-4-15(16)22(20)29/h2-7,12-13,21,29H,8-11H2,1H3,(H,30,31)
InChIKeyILKWBGNJBINUDZ-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.86
Rot. Bonds4

About 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid

4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71765965) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71765965
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid
SMILESCN1CCN(C(c2ccnc(F)c2)c2c(O)c3ccccc3c3occ(C(=O)O)c23)CC1
InChIInChI=1S/C24H22FN3O4/c1-27-8-10-28(11-9-27)21(14-6-7-26-18(25)12-14)20-19-17(24(30)31)13-32-23(19)16-5-3-2-4-15(16)22(20)29/h2-7,12-13,21,29H,8-11H2,1H3,(H,30,31)
InChIKeyILKWBGNJBINUDZ-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'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid (CID 71765965) is 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid is CN1CCN(C(c2ccnc(F)c2)c2c(O)c3ccccc3c3occ(C(=O)O)c23)CC1.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is ILKWBGNJBINUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-27-8-10-28(11-9-27)21(14-6-7-26-18(25)12-14)20-19-17(24(30)31)13-32-23(19)16-5-3-2-4-15(16)22(20)29/h2-7,12-13,21,29H,8-11H2,1H3,(H,30,31).
What are the key properties of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid?
4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[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 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71765965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).