6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C17H18F3N3O3 — CID 3357

IUPAC6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIInChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyXBJBPGROQZJDOJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.70
Rot. Bonds4

About 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 3357) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID3357
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIInChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKeyXBJBPGROQZJDOJ-UHFFFAOYSA-N
XLogP1.70
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
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
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175033851
6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
7-(8-amino-6-azaspiro[3.4]octan-6-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 22417198
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
(5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15748347
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 3357) is 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1.
What is the InChIKey of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XBJBPGROQZJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26).
What are the key properties of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 3357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).