6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C18H17FN2O5S — CID 86574757

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(F)c(N4CCC5(CC4)OCCO5)cc3c1=O)CS2
InChIInChI=1S/C18H17FN2O5S/c19-11-8-12-10(15(22)14(17(23)24)16-21(12)9-27-16)7-13(11)20-3-1-18(2-4-20)25-5-6-26-18/h7-8H,1-6,9H2,(H,23,24)
InChIKeyBPLWJNHHWHJKHZ-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.25
Rot. Bonds2

About 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574757) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID86574757
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESO=C(O)c1c2n(c3cc(F)c(N4CCC5(CC4)OCCO5)cc3c1=O)CS2
InChIInChI=1S/C18H17FN2O5S/c19-11-8-12-10(15(22)14(17(23)24)16-21(12)9-27-16)7-13(11)20-3-1-18(2-4-20)25-5-6-26-18/h7-8H,1-6,9H2,(H,23,24)
InChIKeyBPLWJNHHWHJKHZ-UHFFFAOYSA-N
XLogP2.25
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574757) is 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is O=C(O)c1c2n(c3cc(F)c(N4CCC5(CC4)OCCO5)cc3c1=O)CS2.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is BPLWJNHHWHJKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-11-8-12-10(15(22)14(17(23)24)16-21(12)9-27-16)7-13(11)20-3-1-18(2-4-20)25-5-6-26-18/h7-8H,1-6,9H2,(H,23,24).
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).