8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

C24H20F2N4O3 — CID 18523346

IUPAC8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21
InChIInChI=1S/C24H20F2N4O3/c1-28-13-17(24(32)33)23(31)22-16-10-20(18(26)11-19(16)27-12-21(22)28)30-8-6-29(7-9-30)15-4-2-14(25)3-5-15/h2-5,10-13H,6-9H2,1H3,(H,32,33)
InChIKeyUEYLFMFFRGWTHB-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.39
Rot. Bonds3

About 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523346) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
PubChem CID18523346
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21
InChIInChI=1S/C24H20F2N4O3/c1-28-13-17(24(32)33)23(31)22-16-10-20(18(26)11-19(16)27-12-21(22)28)30-8-6-29(7-9-30)15-4-2-14(25)3-5-15/h2-5,10-13H,6-9H2,1H3,(H,32,33)
InChIKeyUEYLFMFFRGWTHB-UHFFFAOYSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523283
8-fluoro-9-(3-hydroxypiperidin-1-yl)-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523380
4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
CID 70024821
8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523236
4-ethyl-9-fluoro-1-oxo-8-pyrrolidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523431
8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523330
8-(3,3-dimethylpiperidin-1-yl)-4-ethyl-9-fluoro-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523358
7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523324
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
1-methyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylic acid
CID 82249897
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The IUPAC name of 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523346) is 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.
What is the SMILES notation for 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The canonical SMILES for 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21.
What is the InChIKey of 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The InChIKey is UEYLFMFFRGWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-28-13-17(24(32)33)23(31)22-16-10-20(18(26)11-19(16)27-12-21(22)28)30-8-6-29(7-9-30)15-4-2-14(25)3-5-15/h2-5,10-13H,6-9H2,1H3,(H,32,33).
What are the key properties of 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 450.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).