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

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride (PubChem CID 23110437) has the molecular formula C43H53Cl2N3O5 and a molecular weight of 762.82 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name	2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride
PubChem CID	23110437
Molecular Formula	C43H53Cl2N3O5
Molecular Weight	762.82 g/mol
Exact Mass	761.34
IUPAC Name	2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride
SMILES	COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCCc2ccccc2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
InChI	InChI=1S/C43H52ClN3O5.ClH/c1-43(2,3)30-47-36-22-21-33(44)28-35(36)40(52-38(42(47)49)29-39(48)46-26-23-32-16-9-6-10-17-32)34-19-11-20-37(41(34)50-4)51-27-13-25-45-24-12-18-31-14-7-5-8-15-31;/h5-11,14-17,19-22,28,38,40,45H,12-13,18,23-27,29-30H2,1-4H3,(H,46,48);1H
InChIKey	WOIGAMBWFBPOLL-UHFFFAOYSA-N
XLogP	8.38
TPSA	89.13 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	17
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.82
LogP ≤ 5	8.38
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-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride?

The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride (CID 23110437) is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride.

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

The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride is COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)NCCc2ccccc2)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-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride?

The InChIKey is WOIGAMBWFBPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClN3O5.ClH/c1-43(2,3)30-47-36-22-21-33(44)28-35(36)40(52-38(42(47)49)29-39(48)46-26-23-32-16-9-6-10-17-32)34-19-11-20-37(41(34)50-4)51-27-13-25-45-24-12-18-31-14-7-5-8-15-31;/h5-11,14-17,19-22,28,38,40,45H,12-13,18,23-27,29-30H2,1-4H3,(H,46,48);1H.

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

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride has a molecular weight of 762.82 g/mol, XLogP of 8.38, 17 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-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(2-phenylethyl)acetamide;hydrochloride is sourced from PubChem (CID 23110437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).