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

C21H28FN5O4S — CID 155103456

IUPAC5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C21H28FN5O4S/c1-12(2)27-14(4)16(13(3)23-27)6-8-25-7-5-15-9-18(28)21(20(22)17(15)10-25)26-11-19(29)24-32(26,30)31/h9,12,28H,5-8,10-11H2,1-4H3,(H,24,29)
InChIKeyMEWUQGSFFXXNDG-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.71
Rot. Bonds5

About 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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 155103456) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103456
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C21H28FN5O4S/c1-12(2)27-14(4)16(13(3)23-27)6-8-25-7-5-15-9-18(28)21(20(22)17(15)10-25)26-11-19(29)24-32(26,30)31/h9,12,28H,5-8,10-11H2,1-4H3,(H,24,29)
InChIKeyMEWUQGSFFXXNDG-UHFFFAOYSA-N
XLogP1.71
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103456) is 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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 MEWUQGSFFXXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c1-12(2)27-14(4)16(13(3)23-27)6-8-25-7-5-15-9-18(28)21(20(22)17(15)10-25)26-11-19(29)24-32(26,30)31/h9,12,28H,5-8,10-11H2,1-4H3,(H,24,29).
What are the key properties of 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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-(3,5-dimethyl-1-propan-2-ylpyrazol-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 465.55 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-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 155103456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).