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

C21H20F2N4O3 — CID 10525828

IUPACethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H20F2N4O3/c1-2-30-21(29)15-12-27(19-4-3-13(22)11-25-19)17-10-18(26-7-5-24-6-8-26)16(23)9-14(17)20(15)28/h3-4,9-12,24H,2,5-8H2,1H3
InChIKeyZJYAGZRSPUEKLA-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.25
Rot. Bonds4

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

ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 10525828) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID10525828
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C21H20F2N4O3/c1-2-30-21(29)15-12-27(19-4-3-13(22)11-25-19)17-10-18(26-7-5-24-6-8-26)16(23)9-14(17)20(15)28/h3-4,9-12,24H,2,5-8H2,1H3
InChIKeyZJYAGZRSPUEKLA-UHFFFAOYSA-N
XLogP2.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 10525828) is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is ZJYAGZRSPUEKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-2-30-21(29)15-12-27(19-4-3-13(22)11-25-19)17-10-18(26-7-5-24-6-8-26)16(23)9-14(17)20(15)28/h3-4,9-12,24H,2,5-8H2,1H3.
What are the key properties of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 10525828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).