tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

C37H39BClFN4O6 — CID 147265050

About tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate

tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (PubChem CID 147265050) has the molecular formula C37H39BClFN4O6 and a molecular weight of 701.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 147265050
• Molecular Formula: C37H39BClFN4O6
• Molecular Weight: 701.00 g/mol
• Exact Mass: 700.26
• IUPAC Name: tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(CC(=O)C2c3cccc(B4OC(C)(C)C(C)(C)O4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
• InChI: InChI=1S/C37H39BClFN4O6/c1-35(2,3)48-34(47)23-16-14-22(15-17-23)20-30(45)32-25-10-8-11-26(38-49-36(4,5)37(6,7)50-38)24(25)18-19-43(32)33(46)28-21-44(42-41-28)29-13-9-12-27(39)31(29)40/h8-17,21,32H,18-20H2,1-7H3
• InChIKey: CPHXJBBFGPQVPY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 112.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate (CID 147265050) is tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CC(=O)C2c3cccc(B4OC(C)(C)C(C)(C)O4)c3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.

What is the InChIKey of tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is CPHXJBBFGPQVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BClFN4O6/c1-35(2,3)48-34(47)23-16-14-22(15-17-23)20-30(45)32-25-10-8-11-26(38-49-36(4,5)37(6,7)50-38)24(25)18-19-43(32)33(46)28-21-44(42-41-28)29-13-9-12-27(39)31(29)40/h8-17,21,32H,18-20H2,1-7H3.

What are the key properties of tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 701.00 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 147265050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).