1H-1-Benzazepine-5-acetamide, 1-(2-chloro-4-(1-pyrrolidinyl)benzoyl)-2,3,4,5-tetrahydro-N-(1-methylethyl)-, (R)-

Base Information

• Chemical Name: 1H-1-Benzazepine-5-acetamide, 1-(2-chloro-4-(1-pyrrolidinyl)benzoyl)-2,3,4,5-tetrahydro-N-(1-methylethyl)-, (R)-
• CAS No.: 192514-54-8
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.012
• UNII: 1IGV6WTK9I
• DSSTox Substance ID: DTXSID50172847
• Nikkaji Number: J1.313.679C
• Wikidata: Q27088207
• Pharos Ligand ID: FSDXDSTVFWDY
• Metabolomics Workbench ID: 149578
• ChEMBL ID: CHEMBL332447
• Mol file: 192514-54-8.mol

Synonyms:OPC 51803;OPC-51803

Chemical Property of 1H-1-Benzazepine-5-acetamide, 1-(2-chloro-4-(1-pyrrolidinyl)benzoyl)-2,3,4,5-tetrahydro-N-(1-methylethyl)-, (R)-

Chemical Property:

• Vapor Pressure: 1.96E-18mmHg at 25°C
• Boiling Point: 681.6°C at 760 mmHg
• Flash Point: 366°C
• Density: 1.188g/cm³
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 453.2183050
• Heavy Atom Count: 32
• Complexity: 651

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=O)CC1CCCN(C2=CC=CC=C12)C(=O)C3=C(C=C(C=C3)N4CCCC4)Cl
• Isomeric SMILES: CC(C)NC(=O)C[C@H]1CCCN(C2=CC=CC=C12)C(=O)C3=C(C=C(C=C3)N4CCCC4)Cl

Technology Process of 1H-1-Benzazepine-5-acetamide, 1-(2-chloro-4-(1-pyrrolidinyl)benzoyl)-2,3,4,5-tetrahydro-N-(1-methylethyl)-, (R)-

There total 16 articles about 1H-1-Benzazepine-5-acetamide, 1-(2-chloro-4-(1-pyrrolidinyl)benzoyl)-2,3,4,5-tetrahydro-N-(1-methylethyl)-, (R)- 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: 63.0%

(R)-N-isopropyl-2-(2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)acetamide (192805-25-7) + 2-chloro-4-pyrrolidin-1-ylbenzoyl chloride (911312-93-1) → OPC 51803 (192514-54-8)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jacs.7b00363

Reference yield: 56.0%

isopropylamine (75-31-0) + (5R)-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]acetic acid (192514-55-9) → OPC 51803 (192514-54-8)

Guidance literature:

With diethyl cyanophosphonate; In N,N-dimethyl-formamide; for 4h;

DOI:10.1021/jm020133q

Reference yield:

(R)-N-isopropyl-2-(2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)acetamide (192805-25-7) → OPC 51803 (192514-54-8)

Guidance literature:

With pyridine; sodium hydroxide; In dichloromethane;

upstream raw materials:

isopropylamine

(5R)-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]acetic acid

1-tosyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

2-chloro-4-pyrrolidin-1-ylbenzoyl chloride