N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride

C42H51Cl2N3O5 — CID 23110412

About N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride

N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride (PubChem CID 23110412) has the molecular formula C42H51Cl2N3O5 and a molecular weight of 748.79 g/mol. Its IUPAC name is N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride
• PubChem CID: 23110412
• Molecular Formula: C42H51Cl2N3O5
• Molecular Weight: 748.79 g/mol
• Exact Mass: 747.32
• IUPAC Name: N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C42H50ClN3O5.ClH/c1-42(2,3)29-46-35-22-21-32(43)26-34(35)39(51-37(41(46)48)27-38(47)45-28-31-16-9-6-10-17-31)33-19-11-20-36(40(33)49-4)50-25-13-24-44-23-12-18-30-14-7-5-8-15-30;/h5-11,14-17,19-22,26,37,39,44H,12-13,18,23-25,27-29H2,1-4H3,(H,45,47);1H
• InChIKey: ALRQSVYJIKZVCY-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride (CID 23110412) is N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride.

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

The canonical SMILES for N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride is COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl.

What is the InChIKey of N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride?

The InChIKey is ALRQSVYJIKZVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClN3O5.ClH/c1-42(2,3)29-46-35-22-21-32(43)26-34(35)39(51-37(41(46)48)27-38(47)45-28-31-16-9-6-10-17-31)33-19-11-20-36(40(33)49-4)50-25-13-24-44-23-12-18-30-14-7-5-8-15-30;/h5-11,14-17,19-22,26,37,39,44H,12-13,18,23-25,27-29H2,1-4H3,(H,45,47);1H.

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

N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride has a molecular weight of 748.79 g/mol, XLogP of 8.34, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 23110412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).