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

C18H22FN5O4S — CID 155103325

IUPAC5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C18H22FN5O4S/c1-10-13(11(2)22(3)20-10)7-23-5-4-12-6-15(25)18(17(19)14(12)8-23)24-9-16(26)21-29(24,27)28/h6,25H,4-5,7-9H2,1-3H3,(H,21,26)
InChIKeySUQYYBKIZCFGFZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.62
Rot. Bonds3

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

5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103325) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103325
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C18H22FN5O4S/c1-10-13(11(2)22(3)20-10)7-23-5-4-12-6-15(25)18(17(19)14(12)8-23)24-9-16(26)21-29(24,27)28/h6,25H,4-5,7-9H2,1-3H3,(H,21,26)
InChIKeySUQYYBKIZCFGFZ-UHFFFAOYSA-N
XLogP0.62
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-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-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103325) is 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C)c(C)c1CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is SUQYYBKIZCFGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-10-13(11(2)22(3)20-10)7-23-5-4-12-6-15(25)18(17(19)14(12)8-23)24-9-16(26)21-29(24,27)28/h6,25H,4-5,7-9H2,1-3H3,(H,21,26).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 423.47 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).