5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

Base Information

Chemical Name:5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile
CAS No.:1333996-51-2
Molecular Formula:C₂₇H₃₀N₄O₅
Molecular Weight:490.559
Hs Code.:

Synonyms:5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

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Chemical Property of 5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

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Technology Process of 5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

There total 16 articles about 5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 46.0%

: 1333996-49-8
2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate

: 74181-34-3
2,2,-dimethyl-1,3-dioxan-5-one

: 1333996-51-2
5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

Guidance literature:: 2-[(1-methylethyl)oxy]-5-[3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)-1,2,4-oxadiazol-5-yl]benzonitrile trifluoroacetate; 2,2,-dimethyl-1,3-dioxan-5-one; With acetic acid; In dichloromethane; at 20 ℃; for 0.25h;

With sodium tris(acetoxy)borohydride; at 20 ℃; for 16h;
DOI:10.1021/jm200609t

Reference yield:

: 258273-31-3
3-cyano-4-isopropoxybenzoic acid

: 1333996-51-2
5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

Guidance literature:: Multi-step reaction with 9 steps

1.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 4 h / 20 °C

2.1: pyridine / toluene / 1.75 h / 110 °C / Inert atmosphere

3.1: dichloromethane / 2 h / 20 °C

4.1: potassium carbonate / acetonitrile / 1 h / 50 °C

5.1: water; sodium hydroxide / ethanol / 16 h / 20 °C

6.1: N-ethyl-N,N-diisopropylamine; HATU / 1-methyl-pyrrolidin-2-one; N,N-dimethyl-formamide / 0.08 h / 20 °C

6.2: 1 h / 20 °C

6.3: 0.08 h / 20 °C

7.1: pyridine / toluene / 3.5 h / Reflux

8.1: dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

9.1: acetic acid / dichloromethane / 0.25 h / 20 °C

9.2: 16 h / 20 °C

With pyridine; oxalyl dichloride; water; potassium carbonate; acetic acid; N-ethyl-N,N-diisopropylamine; HATU; sodium hydroxide; In 1-methyl-pyrrolidin-2-one; ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; acetonitrile;
DOI:10.1021/jm200609t

Reference yield:

: 1072948-37-8
3-cyano-4-[(1-methylethyl)oxy]benzoyl chloride

: 1333996-51-2
5-{3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl]-1,2,4-oxadiazol-5-yl}-2-[(1-methylethyl)oxy]benzonitrile

Guidance literature:: Multi-step reaction with 8 steps

1.1: pyridine / toluene / 1.75 h / 110 °C / Inert atmosphere

2.1: dichloromethane / 2 h / 20 °C

3.1: potassium carbonate / acetonitrile / 1 h / 50 °C

4.1: water; sodium hydroxide / ethanol / 16 h / 20 °C

5.1: N-ethyl-N,N-diisopropylamine; HATU / 1-methyl-pyrrolidin-2-one; N,N-dimethyl-formamide / 0.08 h / 20 °C

5.2: 1 h / 20 °C

5.3: 0.08 h / 20 °C

6.1: pyridine / toluene / 3.5 h / Reflux

7.1: dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere

8.1: acetic acid / dichloromethane / 0.25 h / 20 °C

8.2: 16 h / 20 °C

With pyridine; water; potassium carbonate; acetic acid; N-ethyl-N,N-diisopropylamine; HATU; sodium hydroxide; In 1-methyl-pyrrolidin-2-one; ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; acetonitrile;
DOI:10.1021/jm200609t