5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C22H30FN5O4S — CID 155103714

IUPAC5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C(C)(C)C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C22H30FN5O4S/c1-13-16(14(2)28(24-13)22(3,4)5)7-9-26-8-6-15-10-18(29)21(20(23)17(15)11-26)27-12-19(30)25-33(27,31)32/h10,29H,6-9,11-12H2,1-5H3,(H,25,30)
InChIKeyYMYHCWUHLRVKSB-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.88
Rot. Bonds4

About 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103714) has the molecular formula C22H30FN5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103714
Molecular FormulaC22H30FN5O4S
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C(C)(C)C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C22H30FN5O4S/c1-13-16(14(2)28(24-13)22(3,4)5)7-9-26-8-6-15-10-18(29)21(20(23)17(15)11-26)27-12-19(30)25-33(27,31)32/h10,29H,6-9,11-12H2,1-5H3,(H,25,30)
InChIKeyYMYHCWUHLRVKSB-UHFFFAOYSA-N
XLogP1.88
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103714) is 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C(C)(C)C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YMYHCWUHLRVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O4S/c1-13-16(14(2)28(24-13)22(3,4)5)7-9-26-8-6-15-10-18(29)21(20(23)17(15)11-26)27-12-19(30)25-33(27,31)32/h10,29H,6-9,11-12H2,1-5H3,(H,25,30).
What are the key properties of 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 479.58 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).