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

C42H49Cl3FN3O5 — CID 23110467

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

2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (PubChem CID 23110467) has the molecular formula C42H49Cl3FN3O5 and a molecular weight of 801.23 g/mol. Its IUPAC name is 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• PubChem CID: 23110467
• Molecular Formula: C42H49Cl3FN3O5
• Molecular Weight: 801.23 g/mol
• Exact Mass: 799.27
• IUPAC Name: 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• SMILES: COc1c(OCCCNCCCc2ccccc2Cl)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C42H48Cl2FN3O5.ClH/c1-42(2,3)27-48-35-20-19-30(43)24-32(35)39(53-37(41(48)50)25-38(49)47-26-29-13-6-8-17-34(29)45)31-15-9-18-36(40(31)51-4)52-23-11-22-46-21-10-14-28-12-5-7-16-33(28)44;/h5-9,12-13,15-20,24,37,39,46H,10-11,14,21-23,25-27H2,1-4H3,(H,47,49);1H
• InChIKey: DVKMLJSPVCBNRI-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.23
LogP ≤ 5	9.13
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 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

The IUPAC name of 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (CID 23110467) is 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is COc1c(OCCCNCCCc2ccccc2Cl)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl.

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

The InChIKey is DVKMLJSPVCBNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2FN3O5.ClH/c1-42(2,3)27-48-35-20-19-30(43)24-32(35)39(53-37(41(48)50)25-38(49)47-26-29-13-6-8-17-34(29)45)31-15-9-18-36(40(31)51-4)52-23-11-22-46-21-10-14-28-12-5-7-16-33(28)44;/h5-9,12-13,15-20,24,37,39,46H,10-11,14,21-23,25-27H2,1-4H3,(H,47,49);1H.

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

2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride has a molecular weight of 801.23 g/mol, XLogP of 9.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 23110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).