ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate

C21H20FN3O3S — CID 46946992

IUPACethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c2nc(N3CCSCC3)c(F)cc2c1=O
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)16-13-25(14-6-4-3-5-7-14)19-15(18(16)26)12-17(22)20(23-19)24-8-10-29-11-9-24/h3-7,12-13H,2,8-11H2,1H3
InChIKeyNLCGQVFMCOQRLL-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.25
Rot. Bonds4

About ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate

ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate (PubChem CID 46946992) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate
PubChem CID46946992
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Nameethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)c2nc(N3CCSCC3)c(F)cc2c1=O
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)16-13-25(14-6-4-3-5-7-14)19-15(18(16)26)12-17(22)20(23-19)24-8-10-29-11-9-24/h3-7,12-13H,2,8-11H2,1H3
InChIKeyNLCGQVFMCOQRLL-UHFFFAOYSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate (CID 46946992) is ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccccc2)c2nc(N3CCSCC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate?
The InChIKey is NLCGQVFMCOQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-28-21(27)16-13-25(14-6-4-3-5-7-14)19-15(18(16)26)12-17(22)20(23-19)24-8-10-29-11-9-24/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate?
ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-oxo-1-phenyl-7-thiomorpholin-4-yl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 46946992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).