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

C25H24FN3O4 — CID 71765963

IUPAC4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)O)c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C25H24FN3O4/c1-14-19(25(31)32)20-21(23(30)16-5-3-4-6-17(16)24(20)33-14)22(15-7-8-27-18(26)13-15)29-11-9-28(2)10-12-29/h3-8,13,22,30H,9-12H2,1-2H3,(H,31,32)
InChIKeyGWGPOELWFNAFJY-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.17
Rot. Bonds4

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

4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71765963) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71765963
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)O)c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12
InChIInChI=1S/C25H24FN3O4/c1-14-19(25(31)32)20-21(23(30)16-5-3-4-6-17(16)24(20)33-14)22(15-7-8-27-18(26)13-15)29-11-9-28(2)10-12-29/h3-8,13,22,30H,9-12H2,1-2H3,(H,31,32)
InChIKeyGWGPOELWFNAFJY-UHFFFAOYSA-N
XLogP4.17
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.17
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-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (CID 71765963) is 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is Cc1oc2c(c1C(=O)O)c(C(c1ccnc(F)c1)N1CCN(C)CC1)c(O)c1ccccc12.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is GWGPOELWFNAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-14-19(25(31)32)20-21(23(30)16-5-3-4-6-17(16)24(20)33-14)22(15-7-8-27-18(26)13-15)29-11-9-28(2)10-12-29/h3-8,13,22,30H,9-12H2,1-2H3,(H,31,32).
What are the key properties of 4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 449.48 g/mol, XLogP of 4.17, 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-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71765963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).