6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid

C21H17F2N3O5 — CID 5270922

IUPAC6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2F)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H17F2N3O5/c22-15-8-12(26(30)31)4-5-17(15)25-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)25)24-6-2-1-3-7-24/h4-5,8-11H,1-3,6-7H2,(H,28,29)
InChIKeyJLFRJECAQOOXMX-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.87
Rot. Bonds4

About 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid

6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid (PubChem CID 5270922) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
PubChem CID5270922
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2F)c2cc(N3CCCCC3)c(F)cc2c1=O
InChIInChI=1S/C21H17F2N3O5/c22-15-8-12(26(30)31)4-5-17(15)25-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)25)24-6-2-1-3-7-24/h4-5,8-11H,1-3,6-7H2,(H,28,29)
InChIKeyJLFRJECAQOOXMX-UHFFFAOYSA-N
XLogP3.87
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10365327
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
6-fluoro-1-(methylamino)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 13387914
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 54792404
1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane
CID 67869365
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid (CID 5270922) is 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2F)c2cc(N3CCCCC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid?
The InChIKey is JLFRJECAQOOXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c22-15-8-12(26(30)31)4-5-17(15)25-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)25)24-6-2-1-3-7-24/h4-5,8-11H,1-3,6-7H2,(H,28,29).
What are the key properties of 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid?
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid has a molecular weight of 429.38 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 6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 5270922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).