2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride

C35H43Cl3N2O6 — CID 68987332

About 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride

2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride (PubChem CID 68987332) has the molecular formula C35H43Cl3N2O6 and a molecular weight of 694.10 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride
• PubChem CID: 68987332
• Molecular Formula: C35H43Cl3N2O6
• Molecular Weight: 694.10 g/mol
• Exact Mass: 692.22
• IUPAC Name: 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride
• SMILES: COc1c(OCCCNCCCc2ccccc2Cl)cccc1[C@H]1O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl
• InChI: InChI=1S/C35H42Cl2N2O6.ClH/c1-35(2,3)22-39-28-16-15-24(36)20-26(28)32(45-30(34(39)42)21-31(40)41)25-12-7-14-29(33(25)43-4)44-19-9-18-38-17-8-11-23-10-5-6-13-27(23)37;/h5-7,10,12-16,20,30,32,38H,8-9,11,17-19,21-22H2,1-4H3,(H,40,41);1H/t30-,32-;/m1./s1
• InChIKey: UZQFOYNPPUBZNH-UNCJQMLCSA-N
• XLogP: 7.76
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.10
LogP ≤ 5	7.76
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-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride (CID 68987332) is 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride is COc1c(OCCCNCCCc2ccccc2Cl)cccc1[C@H]1O[C@H](CC(=O)O)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.Cl.

What is the InChIKey of 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride?

The InChIKey is UZQFOYNPPUBZNH-UNCJQMLCSA-N. The full InChI is InChI=1S/C35H42Cl2N2O6.ClH/c1-35(2,3)22-39-28-16-15-24(36)20-26(28)32(45-30(34(39)42)21-31(40)41)25-12-7-14-29(33(25)43-4)44-19-9-18-38-17-8-11-23-10-5-6-13-27(23)37;/h5-7,10,12-16,20,30,32,38H,8-9,11,17-19,21-22H2,1-4H3,(H,40,41);1H/t30-,32-;/m1./s1.

What are the key properties of 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride?

2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride has a molecular weight of 694.10 g/mol, XLogP of 7.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-7-chloro-5-[3-[3-[3-(2-chlorophenyl)propylamino]propoxy]-2-methoxyphenyl]-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 68987332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).