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

C27H32FN5O4S — CID 155103447

About 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103447) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 155103447
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CCn1nc(C)c(CCN2CCc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)c1C
• InChI: InChI=1S/C27H32FN5O4S/c1-4-32-19(3)22(18(2)29-32)11-13-31-12-10-21-14-24(37-17-20-8-6-5-7-9-20)27(26(28)23(21)15-31)33-16-25(34)30-38(33,35)36/h5-9,14H,4,10-13,15-17H2,1-3H3,(H,30,34)
• InChIKey: ZUNRMGLWMNVYAJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103447) is 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCn1nc(C)c(CCN2CCc3cc(OCc4ccccc4)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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is ZUNRMGLWMNVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-4-32-19(3)22(18(2)29-32)11-13-31-12-10-21-14-24(37-17-20-8-6-5-7-9-20)27(26(28)23(21)15-31)33-16-25(34)30-38(33,35)36/h5-9,14H,4,10-13,15-17H2,1-3H3,(H,30,34).

What are the key properties of 5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 541.65 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).