[2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

C48H50BBrF2N2O8 — CID 160992866

About [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

[2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 160992866) has the molecular formula C48H50BBrF2N2O8 and a molecular weight of 911.65 g/mol. Its IUPAC name is [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• PubChem CID: 160992866
• Molecular Formula: C48H50BBrF2N2O8
• Molecular Weight: 911.65 g/mol
• Exact Mass: 910.28
• IUPAC Name: [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
• SMILES: CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCc2cc(C3(F)CC3)ccc2C1=O.CC(=O)OCc1c(Br)cccc1N1CCc2cc(C3(F)CC3)ccc2C1=O
• InChI: InChI=1S/C27H31BFNO5.C21H19BrFNO3/c1-17(31)33-16-21-22(28-34-25(2,3)26(4,5)35-28)7-6-8-23(21)30-14-11-18-15-19(27(29)12-13-27)9-10-20(18)24(30)32;1-13(25)27-12-17-18(22)3-2-4-19(17)24-10-7-14-11-15(21(23)8-9-21)5-6-16(14)20(24)26/h6-10,15H,11-14,16H2,1-5H3;2-6,11H,7-10,12H2,1H3
• InChIKey: TUWGWUJCCWKMLQ-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.65
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The IUPAC name of [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 160992866) is [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

What is the SMILES notation for [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The canonical SMILES for [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCc2cc(C3(F)CC3)ccc2C1=O.CC(=O)OCc1c(Br)cccc1N1CCc2cc(C3(F)CC3)ccc2C1=O.

What is the InChIKey of [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

The InChIKey is TUWGWUJCCWKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BFNO5.C21H19BrFNO3/c1-17(31)33-16-21-22(28-34-25(2,3)26(4,5)35-28)7-6-8-23(21)30-14-11-18-15-19(27(29)12-13-27)9-10-20(18)24(30)32;1-13(25)27-12-17-18(22)3-2-4-19(17)24-10-7-14-11-15(21(23)8-9-21)5-6-16(14)20(24)26/h6-10,15H,11-14,16H2,1-5H3;2-6,11H,7-10,12H2,1H3.

What are the key properties of [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?

[2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate has a molecular weight of 911.65 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;[2-[6-(1-fluorocyclopropyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 160992866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).