4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

C47H54FN3O8S — CID 155326269

About 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid

4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (PubChem CID 155326269) has the molecular formula C47H54FN3O8S and a molecular weight of 840.03 g/mol. Its IUPAC name is 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
• PubChem CID: 155326269
• Molecular Formula: C47H54FN3O8S
• Molecular Weight: 840.03 g/mol
• Exact Mass: 839.36
• IUPAC Name: 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
• SMILES: C[C@]1(CC(=O)Cc2nccs2)NCCc2cc(OCCOCCOCCNC(=O)CC34CC5CC(CC(C5)C3)C4)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21
• InChI: InChI=1S/C47H54FN3O8S/c1-46(28-36(52)22-44-50-11-17-60-44)39-24-42(59-37-6-7-38(40(48)23-37)33-2-4-34(5-3-33)45(54)55)41(21-35(39)8-9-51-46)58-16-15-57-14-13-56-12-10-49-43(53)29-47-25-30-18-31(26-47)20-32(19-30)27-47/h2-7,11,17,21,23-24,30-32,51H,8-10,12-16,18-20,22,25-29H2,1H3,(H,49,53)(H,54,55)/t30?,31?,32?,46-,47?/m1/s1
• InChIKey: ZBVXEHKBRAYMIH-HOWCCUNUSA-N
• XLogP: 8.14
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.03
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The IUPAC name of 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid (CID 155326269) is 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid.

What is the SMILES notation for 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The canonical SMILES for 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is C[C@]1(CC(=O)Cc2nccs2)NCCc2cc(OCCOCCOCCNC(=O)CC34CC5CC(CC(C5)C3)C4)c(Oc3ccc(-c4ccc(C(=O)O)cc4)c(F)c3)cc21.

What is the InChIKey of 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

The InChIKey is ZBVXEHKBRAYMIH-HOWCCUNUSA-N. The full InChI is InChI=1S/C47H54FN3O8S/c1-46(28-36(52)22-44-50-11-17-60-44)39-24-42(59-37-6-7-38(40(48)23-37)33-2-4-34(5-3-33)45(54)55)41(21-35(39)8-9-51-46)58-16-15-57-14-13-56-12-10-49-43(53)29-47-25-30-18-31(26-47)20-32(19-30)27-47/h2-7,11,17,21,23-24,30-32,51H,8-10,12-16,18-20,22,25-29H2,1H3,(H,49,53)(H,54,55)/t30?,31?,32?,46-,47?/m1/s1.

What are the key properties of 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid?

4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid has a molecular weight of 840.03 g/mol, XLogP of 8.14, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-6-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethoxy]-1-methyl-1-[2-oxo-3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid is sourced from PubChem (CID 155326269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).