2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

C37H35FN8O5S — CID 155317669

About 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 155317669) has the molecular formula C37H35FN8O5S and a molecular weight of 722.80 g/mol. Its IUPAC name is 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• PubChem CID: 155317669
• Molecular Formula: C37H35FN8O5S
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.24
• IUPAC Name: 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• SMILES: Cc1cn(-c2ccc(-c3cn(CCOc4cc5c(cc4Oc4ccc(C(=O)O)c(F)c4)C(C)(CC(=O)Nc4nccs4)NCC5)nn3)cc2C)cn1
• InChI: InChI=1S/C37H35FN8O5S/c1-22-14-25(4-7-31(22)45-19-23(2)40-21-45)30-20-46(44-43-30)11-12-50-32-15-24-8-9-41-37(3,18-34(47)42-36-39-10-13-52-36)28(24)17-33(32)51-26-5-6-27(35(48)49)29(38)16-26/h4-7,10,13-17,19-21,41H,8-9,11-12,18H2,1-3H3,(H,48,49)(H,39,42,47)
• InChIKey: GTERIUNVBODMMS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The IUPAC name of 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 155317669) is 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

What is the SMILES notation for 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The canonical SMILES for 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is Cc1cn(-c2ccc(-c3cn(CCOc4cc5c(cc4Oc4ccc(C(=O)O)c(F)c4)C(C)(CC(=O)Nc4nccs4)NCC5)nn3)cc2C)cn1.

What is the InChIKey of 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The InChIKey is GTERIUNVBODMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8O5S/c1-22-14-25(4-7-31(22)45-19-23(2)40-21-45)30-20-46(44-43-30)11-12-50-32-15-24-8-9-41-37(3,18-34(47)42-36-39-10-13-52-36)28(24)17-33(32)51-26-5-6-27(35(48)49)29(38)16-26/h4-7,10,13-17,19-21,41H,8-9,11-12,18H2,1-3H3,(H,48,49)(H,39,42,47).

What are the key properties of 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid has a molecular weight of 722.80 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[1-methyl-6-[2-[4-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 155317669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).