6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C20H18F2N4O3 — CID 18985320

IUPAC6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CCN1
InChIInChI=1S/C20H18F2N4O3/c1-11-9-25(5-4-23-11)17-7-16-13(6-15(17)22)19(27)14(20(28)29)10-26(16)18-3-2-12(21)8-24-18/h2-3,6-8,10-11,23H,4-5,9H2,1H3,(H,28,29)
InChIKeyHLJBSQJDDUNFDH-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.16
Rot. Bonds3

About 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 18985320) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID18985320
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CCN1
InChIInChI=1S/C20H18F2N4O3/c1-11-9-25(5-4-23-11)17-7-16-13(6-15(17)22)19(27)14(20(28)29)10-26(16)18-3-2-12(21)8-24-18/h2-3,6-8,10-11,23H,4-5,9H2,1H3,(H,28,29)
InChIKeyHLJBSQJDDUNFDH-UHFFFAOYSA-N
XLogP2.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-quinolin-3-ylquinoline-3-carboxylic acid
CID 10646373
S-iodo 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 153393085
1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170455949
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174805970
1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54251230
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
CID 10718198
1-(2,4-difluorophenyl)-7-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 19883281
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985321
1-(2,4-difluorophenyl)-7-[3-[(1S)-1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67913417
6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10340975
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 18985320) is 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)CCN1.
What is the InChIKey of 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HLJBSQJDDUNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-11-9-25(5-4-23-11)17-7-16-13(6-15(17)22)19(27)14(20(28)29)10-26(16)18-3-2-12(21)8-24-18/h2-3,6-8,10-11,23H,4-5,9H2,1H3,(H,28,29).
What are the key properties of 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 18985320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).