1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone

C16H15ClFN3O2 — CID 110299106

IUPAC1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1
InChIInChI=1S/C16H15ClFN3O2/c1-10(22)20-4-6-21(7-5-20)16(23)13-8-11-2-3-12(18)9-14(11)19-15(13)17/h2-3,8-9H,4-7H2,1H3
InChIKeyXYXZFKOSZNAHDL-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.33
Rot. Bonds1

About 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone

1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110299106) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID110299106
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1
InChIInChI=1S/C16H15ClFN3O2/c1-10(22)20-4-6-21(7-5-20)16(23)13-8-11-2-3-12(18)9-14(11)19-15(13)17/h2-3,8-9H,4-7H2,1H3
InChIKeyXYXZFKOSZNAHDL-UHFFFAOYSA-N
XLogP2.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate
CID 110299144
(2-chloro-7-fluoroquinolin-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110311477
(2-chloro-7-fluoroquinolin-3-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110308220
ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 46808248
(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342
1-[4-(2-bromo-5-fluorobenzoyl)piperazin-1-yl]ethanone
CID 24692676
2-chloro-7-fluoro-N-(2-methyl-2-pyrrolidin-1-ylpropyl)quinoline-3-carboxamide
CID 110303168
2-chloro-7-fluoro-N-(4-pyrrolidin-1-ylphenyl)quinoline-3-carboxamide
CID 110299200
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
2-chloro-N-(3,5-dimethylphenyl)-7-fluoroquinoline-3-carboxamide
CID 110299173
2-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78828494
[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456266

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone (CID 110299106) is 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XYXZFKOSZNAHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-10(22)20-4-6-21(7-5-20)16(23)13-8-11-2-3-12(18)9-14(11)19-15(13)17/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone?
1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 335.77 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110299106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).