sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C17H19FN3NaO3 — CID 67896247

IUPACsodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNC(C)C3)cc21.[Na+]
InChIInChI=1S/C17H20FN3O3.Na/c1-3-20-9-12(17(23)24)16(22)11-6-13(18)15(7-14(11)20)21-5-4-19-10(2)8-21;/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyHXYINEZSWTYKCV-UHFFFAOYSA-M
MW355.35 g/mol
LogP-2.67
Rot. Bonds3

About sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 67896247) has the molecular formula C17H19FN3NaO3 and a molecular weight of 355.35 g/mol. Its IUPAC name is sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namesodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID67896247
Molecular FormulaC17H19FN3NaO3
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Namesodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNC(C)C3)cc21.[Na+]
InChIInChI=1S/C17H20FN3O3.Na/c1-3-20-9-12(17(23)24)16(22)11-6-13(18)15(7-14(11)20)21-5-4-19-10(2)8-21;/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyHXYINEZSWTYKCV-UHFFFAOYSA-M
XLogP-2.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-ethyl-6-fluoro-7-[3-(furan-3-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839394
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-ethyl-6-fluoro-7-[3-(furan-2-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839369
1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 6964039
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
CID 6980639
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 67896247) is sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNC(C)C3)cc21.[Na+].
What is the InChIKey of sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is HXYINEZSWTYKCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20FN3O3.Na/c1-3-20-9-12(17(23)24)16(22)11-6-13(18)15(7-14(11)20)21-5-4-19-10(2)8-21;/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 355.35 g/mol, XLogP of -2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67896247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).