sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate

C21H20F2N5NaO3 — CID 178131795

IUPACsodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate
SMILESCCc1nc2ccc(CN3CCN(c4ncc(C(=O)[O-])cc4F)CC3)c(F)c2[nH]c1=O.[Na+]
InChIInChI=1S/C21H21F2N5O3.Na/c1-2-15-20(29)26-18-16(25-15)4-3-12(17(18)23)11-27-5-7-28(8-6-27)19-14(22)9-13(10-24-19)21(30)31;/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31);/q;+1/p-1
InChIKeyOFIMLPGVWPLXJY-UHFFFAOYSA-M
MW451.41 g/mol
LogP-2.15
Rot. Bonds5

About sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate

sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate (PubChem CID 178131795) has the molecular formula C21H20F2N5NaO3 and a molecular weight of 451.41 g/mol. Its IUPAC name is sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate
PubChem CID178131795
Molecular FormulaC21H20F2N5NaO3
Molecular Weight451.41 g/mol
Exact Mass451.14
IUPAC Namesodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate
SMILESCCc1nc2ccc(CN3CCN(c4ncc(C(=O)[O-])cc4F)CC3)c(F)c2[nH]c1=O.[Na+]
InChIInChI=1S/C21H21F2N5O3.Na/c1-2-15-20(29)26-18-16(25-15)4-3-12(17(18)23)11-27-5-7-28(8-6-27)19-14(22)9-13(10-24-19)21(30)31;/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31);/q;+1/p-1
InChIKeyOFIMLPGVWPLXJY-UHFFFAOYSA-M
XLogP-2.15
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 178131889
6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524515
N-cyclopropyl-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-6-fluoropyridine-2-carboxamide
CID 169110858
6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 178131856
N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110746
7-(bromomethyl)-3-ethyl-8-fluoro-1H-quinoxalin-2-one
CID 162524420
5-[4-[(5-chloro-2-ethyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 162524449
5-[4-[(3-ethyl-8-fluoro-2-oxo-1H-pyrido[3,4-b]pyrazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide
CID 178131767
6-chloro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524536
8-fluoro-3-methyl-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 172553427
N-(cyclopropylmethyl)-5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methylpyridine-2-carboxamide
CID 170781580
N-cyclopropyl-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169110805

Frequently Asked Questions

What is the IUPAC name of sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate?
The IUPAC name of sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate (CID 178131795) is sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate?
The canonical SMILES for sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate is CCc1nc2ccc(CN3CCN(c4ncc(C(=O)[O-])cc4F)CC3)c(F)c2[nH]c1=O.[Na+].
What is the InChIKey of sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate?
The InChIKey is OFIMLPGVWPLXJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F2N5O3.Na/c1-2-15-20(29)26-18-16(25-15)4-3-12(17(18)23)11-27-5-7-28(8-6-27)19-14(22)9-13(10-24-19)21(30)31;/h3-4,9-10H,2,5-8,11H2,1H3,(H,26,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate?
sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate has a molecular weight of 451.41 g/mol, XLogP of -2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 178131795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).