ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid

C19H24FN3O4 — CID 144699505

IUPACethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
SMILESCC.CCn1cc(C(=O)C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C17H18FN3O4.C2H6/c1-2-20-9-11(16(23)17(24)25)15(22)10-7-12(18)14(8-13(10)20)21-5-3-19-4-6-21;1-2/h7-9,19H,2-6H2,1H3,(H,24,25);1-2H3
InChIKeyWCXICOJSEDSTKH-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.86
Rot. Bonds4

About ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid

ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid (PubChem CID 144699505) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Nameethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
PubChem CID144699505
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Nameethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
SMILESCC.CCn1cc(C(=O)C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C17H18FN3O4.C2H6/c1-2-20-9-11(16(23)17(24)25)15(22)10-7-12(18)14(8-13(10)20)21-5-3-19-4-6-21;1-2/h7-9,19H,2-6H2,1H3,(H,24,25);1-2H3
InChIKeyWCXICOJSEDSTKH-UHFFFAOYSA-N
XLogP1.86
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
1-ethyl-6-fluoro-N-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 10959389
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276124
N-cyclopropyl-N,1-diethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276093
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
N-cyclobutyl-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167928051
1-ethyl-6-fluoro-N-[(2S,3S)-3-hydroxybutan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167971792
1-ethyl-6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167938737
N-(cyclopropylmethyl)-1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167777571
1-ethyl-6-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 167804333

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid?
The IUPAC name of ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid (CID 144699505) is ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid.
What is the SMILES notation for ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid?
The canonical SMILES for ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid is CC.CCn1cc(C(=O)C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid?
The InChIKey is WCXICOJSEDSTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4.C2H6/c1-2-20-9-11(16(23)17(24)25)15(22)10-7-12(18)14(8-13(10)20)21-5-3-19-4-6-21;1-2/h7-9,19H,2-6H2,1H3,(H,24,25);1-2H3.
What are the key properties of ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid?
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid has a molecular weight of 377.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 144699505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).