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

C21H22FN3O3 — CID 18523330

IUPAC8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3ccc(N4CCC(C)(C)CC4)c(F)c3ncc21
InChIInChI=1S/C21H22FN3O3/c1-21(2)6-8-25(9-7-21)14-5-4-12-16-15(10-23-18(12)17(14)22)24(3)11-13(19(16)26)20(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28)
InChIKeyIIRHBUKOZHCUSX-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.55
Rot. Bonds2

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

8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523330) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
PubChem CID18523330
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c3ccc(N4CCC(C)(C)CC4)c(F)c3ncc21
InChIInChI=1S/C21H22FN3O3/c1-21(2)6-8-25(9-7-21)14-5-4-12-16-15(10-23-18(12)17(14)22)24(3)11-13(19(16)26)20(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28)
InChIKeyIIRHBUKOZHCUSX-UHFFFAOYSA-N
XLogP3.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523324
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
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
4-ethyl-8-fluoro-1-oxo-7-pyrrolidin-1-ylbenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523403
8-fluoro-9-(3-hydroxypiperidin-1-yl)-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523380
4-ethyl-8-fluoro-1-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523264
1-cyclopropyl-8-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 169436318
8-(3,3-dimethylpiperidin-1-yl)-4-ethyl-9-fluoro-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523358
4-methyl-1-oxobenzo[f]quinoline-2-carboxylic acid
CID 154144865
1-cyclopropyl-7-(4-hydroxypiperidin-1-yl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10497488
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The IUPAC name of 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523330) is 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.
What is the SMILES notation for 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The canonical SMILES for 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c3ccc(N4CCC(C)(C)CC4)c(F)c3ncc21.
What is the InChIKey of 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The InChIKey is IIRHBUKOZHCUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-21(2)6-8-25(9-7-21)14-5-4-12-16-15(10-23-18(12)17(14)22)24(3)11-13(19(16)26)20(27)28/h4-5,10-11H,6-9H2,1-3H3,(H,27,28).
What are the key properties of 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).