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

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (PubChem CID 23110452) has the molecular formula C42H50Cl2FN3O5 and a molecular weight of 766.78 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name	2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
PubChem CID	23110452
Molecular Formula	C42H50Cl2FN3O5
Molecular Weight	766.78 g/mol
Exact Mass	765.31
IUPAC Name	2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
SMILES	COc1c(OCCNCCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
InChI	InChI=1S/C42H49ClFN3O5.ClH/c1-42(2,3)28-47-35-21-20-31(43)25-33(35)39(52-37(41(47)49)26-38(48)46-27-30-16-8-9-18-34(30)44)32-17-12-19-36(40(32)50-4)51-24-23-45-22-11-10-15-29-13-6-5-7-14-29;/h5-9,12-14,16-21,25,37,39,45H,10-11,15,22-24,26-28H2,1-4H3,(H,46,48);1H
InChIKey	PKYJOCQKRNTZPZ-UHFFFAOYSA-N
XLogP	8.47
TPSA	89.13 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.78
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride (CID 23110452) is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride.

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

The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is COc1c(OCCNCCCCc2ccccc2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl.

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

The InChIKey is PKYJOCQKRNTZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClFN3O5.ClH/c1-42(2,3)28-47-35-21-20-31(43)25-33(35)39(52-37(41(47)49)26-38(48)46-27-30-16-8-9-18-34(30)44)32-17-12-19-36(40(32)50-4)51-24-23-45-22-11-10-15-29-13-6-5-7-14-29;/h5-9,12-14,16-21,25,37,39,45H,10-11,15,22-24,26-28H2,1-4H3,(H,46,48);1H.

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride has a molecular weight of 766.78 g/mol, XLogP of 8.47, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[2-(4-phenylbutylamino)ethoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 23110452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).