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

C21H27FN6O4S — CID 155103318

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

5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103318) has the molecular formula C21H27FN6O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 155103318
• Molecular Formula: C21H27FN6O4S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.18
• IUPAC Name: 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: Cc1nn(C)c(C)c1CN1CC(N2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)C1
• InChI: InChI=1S/C21H27FN6O4S/c1-12-16(13(2)25(3)23-12)9-26-7-15(8-26)27-5-4-14-6-18(29)21(20(22)17(14)10-27)28-11-19(30)24-33(28,31)32/h6,15,29H,4-5,7-11H2,1-3H3,(H,24,30)
• InChIKey: KWCDBFAIRPPQTN-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103318) is 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C)c(C)c1CN1CC(N2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)C1.

What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is KWCDBFAIRPPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O4S/c1-12-16(13(2)25(3)23-12)9-26-7-15(8-26)27-5-4-14-6-18(29)21(20(22)17(14)10-27)28-11-19(30)24-33(28,31)32/h6,15,29H,4-5,7-11H2,1-3H3,(H,24,30).

What are the key properties of 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 478.55 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-fluoro-6-hydroxy-2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).