sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride

C17H19FN3NaO4 — CID 173371437

IUPACsodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
SMILESCCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21.[H-].[Na+]
InChIInChI=1S/C17H18FN3O4.Na.H/c1-2-21-13-8-14(20-5-3-19(10-22)4-6-20)12(18)7-11(13)16(23)9-15(21)17(24)25;;/h7-10H,2-6H2,1H3,(H,24,25);;/q;+1;-1
InChIKeyFRKBTLDQHLWQJY-UHFFFAOYSA-N
MW371.34 g/mol
LogP-1.75
Rot. Bonds4

About sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride

sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride (PubChem CID 173371437) has the molecular formula C17H19FN3NaO4 and a molecular weight of 371.34 g/mol. Its IUPAC name is sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
PubChem CID173371437
Molecular FormulaC17H19FN3NaO4
Molecular Weight371.34 g/mol
Exact Mass371.13
IUPAC Namesodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride
SMILESCCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21.[H-].[Na+]
InChIInChI=1S/C17H18FN3O4.Na.H/c1-2-21-13-8-14(20-5-3-19(10-22)4-6-20)12(18)7-11(13)16(23)9-15(21)17(24)25;;/h7-10H,2-6H2,1H3,(H,24,25);;/q;+1;-1
InChIKeyFRKBTLDQHLWQJY-UHFFFAOYSA-N
XLogP-1.75
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-ethyl-8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobenzo[f][1,7]naphthyridine-3-carboxylic acid
CID 70024821
7-[4-(cyanomethyl)piperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-2-carboxylic acid
CID 139679080
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 23210440
sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918980
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-3-phenylmethoxyquinazoline-2,4-dione
CID 22632981
7-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-7,7,7-trifluoro-5-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 158861763
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
CID 118184146
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
6,7-difluoro-1-(2-fluorophenyl)-4-oxoquinoline-2-carboxylic acid
CID 19090505

Frequently Asked Questions

What is the IUPAC name of sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride?
The IUPAC name of sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride (CID 173371437) is sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride?
The canonical SMILES for sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride is CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21.[H-].[Na+].
What is the InChIKey of sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride?
The InChIKey is FRKBTLDQHLWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4.Na.H/c1-2-21-13-8-14(20-5-3-19(10-22)4-6-20)12(18)7-11(13)16(23)9-15(21)17(24)25;;/h7-10H,2-6H2,1H3,(H,24,25);;/q;+1;-1.
What are the key properties of sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride?
sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride has a molecular weight of 371.34 g/mol, XLogP of -1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-ethyl-6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxoquinoline-2-carboxylic acid;hydride is sourced from PubChem (CID 173371437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).