sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C16H17F2N4NaO3 — CID 54578500

IUPACsodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21.[Na+]
InChIInChI=1S/C16H18F2N4O3.Na/c1-19-22-8-10(16(24)25)15(23)9-7-11(17)14(12(18)13(9)22)21-5-3-20(2)4-6-21;/h7-8,19H,3-6H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyRDCNDNHZTOGAGE-UHFFFAOYSA-M
MW374.32 g/mol
LogP-3.43
Rot. Bonds3

About sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 54578500) has the molecular formula C16H17F2N4NaO3 and a molecular weight of 374.32 g/mol. Its IUPAC name is sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namesodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID54578500
Molecular FormulaC16H17F2N4NaO3
Molecular Weight374.32 g/mol
Exact Mass374.12
IUPAC Namesodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21.[Na+]
InChIInChI=1S/C16H18F2N4O3.Na/c1-19-22-8-10(16(24)25)15(23)9-7-11(17)14(12(18)13(9)22)21-5-3-20(2)4-6-21;/h7-8,19H,3-6H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyRDCNDNHZTOGAGE-UHFFFAOYSA-M
XLogP-3.43
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[6-fluoro-8-hydroxy-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67871433
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
[6-fluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-8-nitro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70424963
zinc bis((2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
CID 71817080
gallium tris((2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate)
CID 51038726
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
(2S)-7-fluoro-3-hydroxy-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170454874
6-fluoro-1-methyl-7-(4-methyl-1,4-diazepan-1-yl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 54410705
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259291
1-(4-acetyloxyphenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropanoic acid
CID 70458152

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 54578500) is sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21.[Na+].
What is the InChIKey of sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is RDCNDNHZTOGAGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F2N4O3.Na/c1-19-22-8-10(16(24)25)15(23)9-7-11(17)14(12(18)13(9)22)21-5-3-20(2)4-6-21;/h7-8,19H,3-6H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 374.32 g/mol, XLogP of -3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-difluoro-1-(methylamino)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).