5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C19H26FN3O4S — CID 155693925

About 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155693925) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 155693925
• Molecular Formula: C19H26FN3O4S
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.16
• IUPAC Name: 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc3c(c2F)CN(CC(O)C2CCCCC2)CC3)S(=O)N1
• InChI: InChI=1S/C19H26FN3O4S/c20-18-14-9-22(10-16(25)12-4-2-1-3-5-12)7-6-13(14)8-15(24)19(18)23-11-17(26)21-28(23)27/h8,12,16,24-25H,1-7,9-11H2,(H,21,26)
• InChIKey: LINWSTKNZVGQKP-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 155693925) is 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CN(CC(O)C2CCCCC2)CC3)S(=O)N1.

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

The InChIKey is LINWSTKNZVGQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4S/c20-18-14-9-22(10-16(25)12-4-2-1-3-5-12)7-6-13(14)8-15(24)19(18)23-11-17(26)21-28(23)27/h8,12,16,24-25H,1-7,9-11H2,(H,21,26).

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

5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 411.50 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-cyclohexyl-2-hydroxyethyl)-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155693925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).