5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H23FN4O4S — CID 169128531

IUPAC5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNC1CNc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H23FN4O4S/c1-9(2)3-4-18-10-5-11-12(19-7-10)6-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,3-5,7-8H2,1-2H3,(H,20,23)
InChIKeyHZALVWNZBKXRAP-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.68
Rot. Bonds5

About 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169128531) has the molecular formula C16H23FN4O4S and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169128531
Molecular FormulaC16H23FN4O4S
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCNC1CNc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C16H23FN4O4S/c1-9(2)3-4-18-10-5-11-12(19-7-10)6-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,3-5,7-8H2,1-2H3,(H,20,23)
InChIKeyHZALVWNZBKXRAP-UHFFFAOYSA-N
XLogP0.68
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169128531) is 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCNC1CNc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HZALVWNZBKXRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O4S/c1-9(2)3-4-18-10-5-11-12(19-7-10)6-13(22)16(15(11)17)21-8-14(23)20-26(21,24)25/h6,9-10,18-19,22H,3-5,7-8H2,1-2H3,(H,20,23).
What are the key properties of 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 386.45 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-7-hydroxy-3-(3-methylbutylamino)-1,2,3,4-tetrahydroquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169128531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).