4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid

C25H22F2N4O3 — CID 70024821

IUPAC4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
SMILESCCn1c(C(=O)O)cc(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21
InChIInChI=1S/C25H22F2N4O3/c1-2-31-21(25(33)34)13-23(32)24-17-11-20(18(27)12-19(17)28-14-22(24)31)30-9-7-29(8-10-30)16-5-3-15(26)4-6-16/h3-6,11-14H,2,7-10H2,1H3,(H,33,34)
InChIKeyAUASSGXXVSPDRH-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.87
Rot. Bonds4

About 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid

4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid (PubChem CID 70024821) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
PubChem CID70024821
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
SMILESCCn1c(C(=O)O)cc(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21
InChIInChI=1S/C25H22F2N4O3/c1-2-31-21(25(33)34)13-23(32)24-17-11-20(18(27)12-19(17)28-14-22(24)31)30-9-7-29(8-10-30)16-5-3-15(26)4-6-16/h3-6,11-14H,2,7-10H2,1H3,(H,33,34)
InChIKeyAUASSGXXVSPDRH-UHFFFAOYSA-N
XLogP3.87
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.87
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

8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523346
9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523283
sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
CID 173371437
4-ethyl-9-fluoro-1-oxo-8-pyrrolidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523431
8-(3,3-dimethylpiperidin-1-yl)-4-ethyl-9-fluoro-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523358
5-ethyl-7-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]quinoxalin-4-one
CID 53186637
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 141216800
5-ethyl-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]thieno[3,2-c]quinolin-4-one
CID 20865318
1-ethyl-3-[(3R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451481
1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109154708

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid?
The IUPAC name of 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid (CID 70024821) is 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid?
The canonical SMILES for 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid is CCn1c(C(=O)O)cc(=O)c2c3cc(N4CCN(c5ccc(F)cc5)CC4)c(F)cc3ncc21.
What is the InChIKey of 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid?
The InChIKey is AUASSGXXVSPDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-2-31-21(25(33)34)13-23(32)24-17-11-20(18(27)12-19(17)28-14-22(24)31)30-9-7-29(8-10-30)16-5-3-15(26)4-6-16/h3-6,11-14H,2,7-10H2,1H3,(H,33,34).
What are the key properties of 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid?
4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 70024821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).