9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

C24H19F3N4O3 — CID 18523283

IUPAC9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)c(F)c5)CC4)c(F)cc3ncc21
InChIInChI=1S/C24H19F3N4O3/c1-29-12-15(24(33)34)23(32)22-14-9-20(18(27)10-19(14)28-11-21(22)29)31-6-4-30(5-7-31)13-2-3-16(25)17(26)8-13/h2-3,8-12H,4-7H2,1H3,(H,33,34)
InChIKeyHUPVMAAXQCSNRZ-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.53
Rot. Bonds3

About 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523283) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
PubChem CID18523283
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)c(F)c5)CC4)c(F)cc3ncc21
InChIInChI=1S/C24H19F3N4O3/c1-29-12-15(24(33)34)23(32)22-14-9-20(18(27)10-19(14)28-11-21(22)29)31-6-4-30(5-7-31)13-2-3-16(25)17(26)8-13/h2-3,8-12H,4-7H2,1H3,(H,33,34)
InChIKeyHUPVMAAXQCSNRZ-UHFFFAOYSA-N
XLogP3.53
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.53
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
8-fluoro-9-(3-hydroxypiperidin-1-yl)-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523380
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
4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
CID 70024821
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
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-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523324
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
1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544835

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The IUPAC name of 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523283) is 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.
What is the SMILES notation for 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The canonical SMILES for 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(F)c(F)c5)CC4)c(F)cc3ncc21.
What is the InChIKey of 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The InChIKey is HUPVMAAXQCSNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-29-12-15(24(33)34)23(32)22-14-9-20(18(27)10-19(14)28-11-21(22)29)31-6-4-30(5-7-31)13-2-3-16(25)17(26)8-13/h2-3,8-12H,4-7H2,1H3,(H,33,34).
What are the key properties of 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).