5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C14H19FN4O3S — CID 155693934

IUPAC5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(N)CN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C14H19FN4O3S/c1-8(16)5-18-3-2-9-4-11(20)14(13(15)10(9)6-18)19-7-12(21)17-23(19)22/h4,8,20H,2-3,5-7,16H2,1H3,(H,17,21)
InChIKeyCURUFMADLVBVDB-UHFFFAOYSA-N
MW342.40 g/mol
LogP-0.25
Rot. Bonds3

About 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155693934) has the molecular formula C14H19FN4O3S and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID155693934
Molecular FormulaC14H19FN4O3S
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(N)CN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C14H19FN4O3S/c1-8(16)5-18-3-2-9-4-11(20)14(13(15)10(9)6-18)19-7-12(21)17-23(19)22/h4,8,20H,2-3,5-7,16H2,1H3,(H,17,21)
InChIKeyCURUFMADLVBVDB-UHFFFAOYSA-N
XLogP-0.25
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 155693934) is 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(N)CN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1.
What is the InChIKey of 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CURUFMADLVBVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3S/c1-8(16)5-18-3-2-9-4-11(20)14(13(15)10(9)6-18)19-7-12(21)17-23(19)22/h4,8,20H,2-3,5-7,16H2,1H3,(H,17,21).
What are the key properties of 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 342.40 g/mol, XLogP of -0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopropyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155693934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).