7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one

C17H21FN4O3 — CID 4137677

IUPAC7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one
SMILESCCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21
InChIInChI=1S/C17H21FN4O3/c1-4-20-9-16(22(24)25)17(23)12-5-13(18)15(6-14(12)20)21-7-10(2)19-11(3)8-21/h5-6,9-11,19H,4,7-8H2,1-3H3
InChIKeyDMJRIWIYFASLJV-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.26
Rot. Bonds3

About 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one

7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one (PubChem CID 4137677) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one.

Molecular Properties

Compound Name7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one
PubChem CID4137677
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one
SMILESCCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21
InChIInChI=1S/C17H21FN4O3/c1-4-20-9-16(22(24)25)17(23)12-5-13(18)15(6-14(12)20)21-7-10(2)19-11(3)8-21/h5-6,9-11,19H,4,7-8H2,1-3H3
InChIKeyDMJRIWIYFASLJV-UHFFFAOYSA-N
XLogP2.26
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
1-ethyl-6-fluoro-7-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 166632896
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
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 97032687
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
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
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228
1-ethyl-6-fluoro-7-[4-(3-nitropropanoyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 56662645
ethane;2-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-2-oxoacetic acid
CID 144699505
5,7-dinitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 137243601

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one?
The IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one (CID 4137677) is 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one.
What is the SMILES notation for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one?
The canonical SMILES for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one is CCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21.
What is the InChIKey of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one?
The InChIKey is DMJRIWIYFASLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-4-20-9-16(22(24)25)17(23)12-5-13(18)15(6-14(12)20)21-7-10(2)19-11(3)8-21/h5-6,9-11,19H,4,7-8H2,1-3H3.
What are the key properties of 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one?
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one has a molecular weight of 348.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one is sourced from PubChem (CID 4137677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).