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

C17H20FN3O3 — CID 12733940

IUPACmethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3
InChIKeyMECQXLLOIWHERD-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.36
Rot. Bonds3

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

methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 12733940) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID12733940
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Namemethyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3
InChIKeyMECQXLLOIWHERD-UHFFFAOYSA-N
XLogP1.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 12733940) is methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is MECQXLLOIWHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24-2)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19-5-7-21/h8-10,19H,3-7H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 12733940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).