ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C18H22FN3O3 — CID 12733941

IUPACethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H22FN3O3/c1-3-21-11-13(18(24)25-4-2)17(23)12-9-14(19)16(10-15(12)21)22-7-5-20-6-8-22/h9-11,20H,3-8H2,1-2H3
InChIKeyWKZAVCCKKJQNCJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.75
Rot. Bonds4

About ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 12733941) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID12733941
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nameethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C18H22FN3O3/c1-3-21-11-13(18(24)25-4-2)17(23)12-9-14(19)16(10-15(12)21)22-7-5-20-6-8-22/h9-11,20H,3-8H2,1-2H3
InChIKeyWKZAVCCKKJQNCJ-UHFFFAOYSA-N
XLogP1.75
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 12733941) is ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is WKZAVCCKKJQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-21-11-13(18(24)25-4-2)17(23)12-9-14(19)16(10-15(12)21)22-7-5-20-6-8-22/h9-11,20H,3-8H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 12733941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).