ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C21H19F3N4O3 — CID 18985306

IUPACethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H19F3N4O3/c1-2-31-21(30)14-11-28(16-4-3-12(22)10-26-16)18-13(20(14)29)9-15(23)19(17(18)24)27-7-5-25-6-8-27/h3-4,9-11,25H,2,5-8H2,1H3
InChIKeyKXCFKMGBJRCSFC-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.39
Rot. Bonds4

About ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 18985306) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID18985306
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Nameethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H19F3N4O3/c1-2-31-21(30)14-11-28(16-4-3-12(22)10-26-16)18-13(20(14)29)9-15(23)19(17(18)24)27-7-5-25-6-8-27/h3-4,9-11,25H,2,5-8H2,1H3
InChIKeyKXCFKMGBJRCSFC-UHFFFAOYSA-N
XLogP2.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 18985306) is ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is KXCFKMGBJRCSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-2-31-21(30)14-11-28(16-4-3-12(22)10-26-16)18-13(20(14)29)9-15(23)19(17(18)24)27-7-5-25-6-8-27/h3-4,9-11,25H,2,5-8H2,1H3.
What are the key properties of ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 18985306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).