ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride

C38H50Cl2N2O6 — CID 68989884

About ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride

ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride (PubChem CID 68989884) has the molecular formula C38H50Cl2N2O6 and a molecular weight of 701.73 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
• PubChem CID: 68989884
• Molecular Formula: C38H50Cl2N2O6
• Molecular Weight: 701.73 g/mol
• Exact Mass: 700.30
• IUPAC Name: ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride
• SMILES: CCOC(=O)C[C@H]1O[C@H](c2cccc(OCCCN(C)CCCc3ccccc3)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.Cl
• InChI: InChI=1S/C38H49ClN2O6.ClH/c1-7-45-34(42)25-33-37(43)41(26-38(2,3)4)31-20-19-28(39)24-30(31)35(47-33)29-17-11-18-32(36(29)44-6)46-23-13-22-40(5)21-12-16-27-14-9-8-10-15-27;/h8-11,14-15,17-20,24,33,35H,7,12-13,16,21-23,25-26H2,1-6H3;1H/t33-,35-;/m1./s1
• InChIKey: ZVMPVVDYXWYASY-LFXJZBHMSA-N
• XLogP: 7.92
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.73
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride (CID 68989884) is ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride is CCOC(=O)C[C@H]1O[C@H](c2cccc(OCCCN(C)CCCc3ccccc3)c2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C1=O.Cl.

What is the InChIKey of ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride?

The InChIKey is ZVMPVVDYXWYASY-LFXJZBHMSA-N. The full InChI is InChI=1S/C38H49ClN2O6.ClH/c1-7-45-34(42)25-33-37(43)41(26-38(2,3)4)31-20-19-28(39)24-30(31)35(47-33)29-17-11-18-32(36(29)44-6)46-23-13-22-40(5)21-12-16-27-14-9-8-10-15-27;/h8-11,14-15,17-20,24,33,35H,7,12-13,16,21-23,25-26H2,1-6H3;1H/t33-,35-;/m1./s1.

What are the key properties of ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride?

ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride has a molecular weight of 701.73 g/mol, XLogP of 7.92, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 68989884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).