2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride

C43H52Cl2FN3O6 — CID 68987168

About 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (PubChem CID 68987168) has the molecular formula C43H52Cl2FN3O6 and a molecular weight of 796.81 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• PubChem CID: 68987168
• Molecular Formula: C43H52Cl2FN3O6
• Molecular Weight: 796.81 g/mol
• Exact Mass: 795.32
• IUPAC Name: 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• SMILES: COc1cccc(CCCNCCCOc2cccc([C@H]3O[C@H](CC(=O)NCc4ccccc4F)C(=O)N(CC(C)(C)C)c4ccc(Cl)cc43)c2OC)c1.Cl
• InChI: InChI=1S/C43H51ClFN3O6.ClH/c1-43(2,3)28-48-36-20-19-31(44)25-34(36)40(54-38(42(48)50)26-39(49)47-27-30-14-6-7-17-35(30)45)33-16-9-18-37(41(33)52-5)53-23-11-22-46-21-10-13-29-12-8-15-32(24-29)51-4;/h6-9,12,14-20,24-25,38,40,46H,10-11,13,21-23,26-28H2,1-5H3,(H,47,49);1H/t38-,40-;/m1./s1
• InChIKey: UUWITYUMVFSXDV-ZIGOZFPZSA-N
• XLogP: 8.48
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (CID 68987168) is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is COc1cccc(CCCNCCCOc2cccc([C@H]3O[C@H](CC(=O)NCc4ccccc4F)C(=O)N(CC(C)(C)C)c4ccc(Cl)cc43)c2OC)c1.Cl.

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

The InChIKey is UUWITYUMVFSXDV-ZIGOZFPZSA-N. The full InChI is InChI=1S/C43H51ClFN3O6.ClH/c1-43(2,3)28-48-36-20-19-31(44)25-34(36)40(54-38(42(48)50)26-39(49)47-27-30-14-6-7-17-35(30)45)33-16-9-18-37(41(33)52-5)53-23-11-22-46-21-10-13-29-12-8-15-32(24-29)51-4;/h6-9,12,14-20,24-25,38,40,46H,10-11,13,21-23,26-28H2,1-5H3,(H,47,49);1H/t38-,40-;/m1./s1.

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

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride has a molecular weight of 796.81 g/mol, XLogP of 8.48, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(3-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 68987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).