ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

C18H18FN5O3S — CID 10894721

IUPACethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(N3CCC(N)C3)c(F)cc2c1=O
InChIInChI=1S/C18H18FN5O3S/c1-2-27-17(26)12-9-24(18-21-4-6-28-18)15-11(14(12)25)7-13(19)16(22-15)23-5-3-10(20)8-23/h4,6-7,9-10H,2-3,5,8,20H2,1H3
InChIKeyKCTDBBUXSDQTPU-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.70
Rot. Bonds4

About ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate

ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (PubChem CID 10894721) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
PubChem CID10894721
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Nameethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nccs2)c2nc(N3CCC(N)C3)c(F)cc2c1=O
InChIInChI=1S/C18H18FN5O3S/c1-2-27-17(26)12-9-24(18-21-4-6-28-18)15-11(14(12)25)7-13(19)16(22-15)23-5-3-10(20)8-23/h4,6-7,9-10H,2-3,5,8,20H2,1H3
InChIKeyKCTDBBUXSDQTPU-UHFFFAOYSA-N
XLogP1.70
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate (CID 10894721) is ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nccs2)c2nc(N3CCC(N)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is KCTDBBUXSDQTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-2-27-17(26)12-9-24(18-21-4-6-28-18)15-11(14(12)25)7-13(19)16(22-15)23-5-3-10(20)8-23/h4,6-7,9-10H,2-3,5,8,20H2,1H3.
What are the key properties of ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 10894721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).