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

C38H42Cl2FN3O5 — CID 23110481

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

2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (PubChem CID 23110481) has the molecular formula C38H42Cl2FN3O5 and a molecular weight of 710.67 g/mol. Its IUPAC name is 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• PubChem CID: 23110481
• Molecular Formula: C38H42Cl2FN3O5
• Molecular Weight: 710.67 g/mol
• Exact Mass: 709.25
• IUPAC Name: 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(C)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C38H41ClFN3O5.ClH/c1-43-32-19-18-28(39)23-30(32)36(48-34(38(43)45)24-35(44)42-25-27-14-6-7-16-31(27)40)29-15-8-17-33(37(29)46-2)47-22-10-21-41-20-9-13-26-11-4-3-5-12-26;/h3-8,11-12,14-19,23,34,36,41H,9-10,13,20-22,24-25H2,1-2H3,(H,42,44);1H
• InChIKey: BKWPFOFQDFYTNK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	7.06
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-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride?

The IUPAC name of 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (CID 23110481) is 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(C)c2ccc(Cl)cc21.Cl.

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

The InChIKey is BKWPFOFQDFYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN3O5.ClH/c1-43-32-19-18-28(39)23-30(32)36(48-34(38(43)45)24-35(44)42-25-27-14-6-7-16-31(27)40)29-15-8-17-33(37(29)46-2)47-22-10-21-41-20-9-13-26-11-4-3-5-12-26;/h3-8,11-12,14-19,23,34,36,41H,9-10,13,20-22,24-25H2,1-2H3,(H,42,44);1H.

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

2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride has a molecular weight of 710.67 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-1-methyl-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 23110481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).