2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride

C37H40Cl2FN3O7 — CID 68987076

About 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride

2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (PubChem CID 68987076) has the molecular formula C37H40Cl2FN3O7 and a molecular weight of 728.64 g/mol. Its IUPAC name is 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• PubChem CID: 68987076
• Molecular Formula: C37H40Cl2FN3O7
• Molecular Weight: 728.64 g/mol
• Exact Mass: 727.22
• IUPAC Name: 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• SMILES: COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccccc3F)O[C@@H](c3cccc(OCCCN)c3OC)c3cc(Cl)ccc32)c(OC)c1.Cl
• InChI: InChI=1S/C37H39ClFN3O7.ClH/c1-45-26-14-12-24(32(19-26)46-2)22-42-30-15-13-25(38)18-28(30)35(27-9-6-11-31(36(27)47-3)48-17-7-16-40)49-33(37(42)44)20-34(43)41-21-23-8-4-5-10-29(23)39;/h4-6,8-15,18-19,33,35H,7,16-17,20-22,40H2,1-3H3,(H,41,43);1H/t33-,35-;/m0./s1
• InChIKey: MJSTXALIMVNWSG-FXWZIABCSA-N
• XLogP: 6.38
• TPSA: 121.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

The IUPAC name of 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (CID 68987076) is 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

The canonical SMILES for 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccccc3F)O[C@@H](c3cccc(OCCCN)c3OC)c3cc(Cl)ccc32)c(OC)c1.Cl.

What is the InChIKey of 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

The InChIKey is MJSTXALIMVNWSG-FXWZIABCSA-N. The full InChI is InChI=1S/C37H39ClFN3O7.ClH/c1-45-26-14-12-24(32(19-26)46-2)22-42-30-15-13-25(38)18-28(30)35(27-9-6-11-31(36(27)47-3)48-17-7-16-40)49-33(37(42)44)20-34(43)41-21-23-8-4-5-10-29(23)39;/h4-6,8-15,18-19,33,35H,7,16-17,20-22,40H2,1-3H3,(H,41,43);1H/t33-,35-;/m0./s1.

What are the key properties of 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride has a molecular weight of 728.64 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-5-[3-(3-aminopropoxy)-2-methoxyphenyl]-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 68987076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).