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

C25H23F2N3O4 — CID 71765964

IUPAC7-fluoro-4-[(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)c1cc(F)ccc12
InChIInChI=1S/C25H23F2N3O4/c1-13-19(25(32)33)20-21(23(31)17-12-15(26)3-4-16(17)24(20)34-13)22(14-5-6-28-18(27)11-14)30-9-7-29(2)8-10-30/h3-6,11-12,22,31H,7-10H2,1-2H3,(H,32,33)
InChIKeyWTWHLKYPIDAHSY-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.31
Rot. Bonds4

About 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71765964) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71765964
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name7-fluoro-4-[(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)c1cc(F)ccc12
InChIInChI=1S/C25H23F2N3O4/c1-13-19(25(32)33)20-21(23(31)17-12-15(26)3-4-16(17)24(20)34-13)22(14-5-6-28-18(27)11-14)30-9-7-29(2)8-10-30/h3-6,11-12,22,31H,7-10H2,1-2H3,(H,32,33)
InChIKeyWTWHLKYPIDAHSY-UHFFFAOYSA-N
XLogP4.31
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.31
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'}

Analyze 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (CID 71765964) is 7-fluoro-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 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 7-fluoro-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)c1cc(F)ccc12.
What is the InChIKey of 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is WTWHLKYPIDAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-13-19(25(32)33)20-21(23(31)17-12-15(26)3-4-16(17)24(20)34-13)22(14-5-6-28-18(27)11-14)30-9-7-29(2)8-10-30/h3-6,11-12,22,31H,7-10H2,1-2H3,(H,32,33).
What are the key properties of 7-fluoro-4-[(2-fluoro-4-pyridinyl)-(4-methylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
7-fluoro-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 467.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-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 71765964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).