5-[2-[2-(1-ethyl-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

C20H26FN5O4S — CID 155103151

IUPAC5-[2-[2-(1-ethyl-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
SMILESCCn1nc(C)c(CCN2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)c1C
InChIInChI=1S/C20H26FN5O4S/c1-4-25-13(3)15(12(2)22-25)6-8-24-7-5-14-9-17(27)20(19(21)16(14)10-24)26-11-18(28)23-31(26,29)30/h9,27H,4-8,10-11H2,1-3H3,(H,23,28)
InChIKeyDDZJSQIBDIEBPY-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.15
Rot. Bonds5

About 5-[2-[2-(1-ethyl-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-ethyl-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 155103151) has the molecular formula C20H26FN5O4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[2-[2-(1-ethyl-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-ethyl-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 CID155103151
Molecular FormulaC20H26FN5O4S
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name5-[2-[2-(1-ethyl-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
SMILESCCn1nc(C)c(CCN2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)c1C
InChIInChI=1S/C20H26FN5O4S/c1-4-25-13(3)15(12(2)22-25)6-8-24-7-5-14-9-17(27)20(19(21)16(14)10-24)26-11-18(28)23-31(26,29)30/h9,27H,4-8,10-11H2,1-3H3,(H,23,28)
InChIKeyDDZJSQIBDIEBPY-UHFFFAOYSA-N
XLogP1.15
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-(1-ethyl-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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Related Compounds

5-[2-Fluoro-6-hydroxy-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332049
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900824
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900982
5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 153379938
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
5-[2-[2-[1-(2,2-Difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103141
8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103172
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103180
5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103243
5-[2-[2-(1,3-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 155103244
5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
CID 155103258
5-[2-[2-[1-(2,2-difluoroethyl)-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 155103259

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1-ethyl-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-ethyl-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 155103151) is 5-[2-[2-(1-ethyl-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-ethyl-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-ethyl-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 CCn1nc(C)c(CCN2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)c1C.
What is the InChIKey of 5-[2-[2-(1-ethyl-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 DDZJSQIBDIEBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4S/c1-4-25-13(3)15(12(2)22-25)6-8-24-7-5-14-9-17(27)20(19(21)16(14)10-24)26-11-18(28)23-31(26,29)30/h9,27H,4-8,10-11H2,1-3H3,(H,23,28).
What are the key properties of 5-[2-[2-(1-ethyl-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-ethyl-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 451.52 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1-ethyl-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 155103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).