6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid

C28H41F2N3O3 — CID 56696331

IUPAC6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
SMILESCCCCCCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21
InChIInChI=1S/C28H41F2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-33-20-22(28(35)36)27(34)21-19-23(29)26(24(30)25(21)33)32-17-14-31-15-18-32/h19-20,31H,2-18H2,1H3,(H,35,36)
InChIKeyAJDFUJBQUMHNRP-UHFFFAOYSA-N
MW505.65 g/mol
LogP6.09
Rot. Bonds15

About 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid

6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid (PubChem CID 56696331) has the molecular formula C28H41F2N3O3 and a molecular weight of 505.65 g/mol. Its IUPAC name is 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
PubChem CID56696331
Molecular FormulaC28H41F2N3O3
Molecular Weight505.65 g/mol
Exact Mass505.31
IUPAC Name6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
SMILESCCCCCCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21
InChIInChI=1S/C28H41F2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-33-20-22(28(35)36)27(34)21-19-23(29)26(24(30)25(21)33)32-17-14-31-15-18-32/h19-20,31H,2-18H2,1H3,(H,35,36)
InChIKeyAJDFUJBQUMHNRP-UHFFFAOYSA-N
XLogP6.09
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hexadecanoic acid
CID 175295710
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
6,8-difluoro-1-(2-fluoroethyl)-4-oxo-7-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)quinoline-3-carboxylic acid
CID 19908251
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
6,8-difluoro-1-(2-fluoroethyl)-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175030582
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid (CID 56696331) is 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid is CCCCCCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21.
What is the InChIKey of 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid?
The InChIKey is AJDFUJBQUMHNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-33-20-22(28(35)36)27(34)21-19-23(29)26(24(30)25(21)33)32-17-14-31-15-18-32/h19-20,31H,2-18H2,1H3,(H,35,36).
What are the key properties of 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid?
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid has a molecular weight of 505.65 g/mol, XLogP of 6.09, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid is sourced from PubChem (CID 56696331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).