2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C43H51ClFN3O6 — CID 68989871

About 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 68989871) has the molecular formula C43H51ClFN3O6 and a molecular weight of 760.35 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 68989871
• Molecular Formula: C43H51ClFN3O6
• Molecular Weight: 760.35 g/mol
• Exact Mass: 759.35
• IUPAC Name: 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: COc1ccccc1CCCNCCCOc1cccc([C@H]2O[C@H](CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C43H51ClFN3O6/c1-43(2,3)28-48-35-21-20-31(44)25-33(35)40(54-38(42(48)50)26-39(49)47-27-30-14-6-8-17-34(30)45)32-16-10-19-37(41(32)52-5)53-24-12-23-46-22-11-15-29-13-7-9-18-36(29)51-4/h6-10,13-14,16-21,25,38,40,46H,11-12,15,22-24,26-28H2,1-5H3,(H,47,49)/t38-,40-/m1/s1
• InChIKey: QNDUXWAJWNKFFX-NPTUGSORSA-N
• XLogP: 8.06
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.35
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
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 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 68989871) is 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is COc1ccccc1CCCNCCCOc1cccc([C@H]2O[C@H](CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The InChIKey is QNDUXWAJWNKFFX-NPTUGSORSA-N. The full InChI is InChI=1S/C43H51ClFN3O6/c1-43(2,3)28-48-35-21-20-31(44)25-33(35)40(54-38(42(48)50)26-39(49)47-27-30-14-6-8-17-34(30)45)32-16-10-19-37(41(32)52-5)53-24-12-23-46-22-11-15-29-13-7-9-18-36(29)51-4/h6-10,13-14,16-21,25,38,40,46H,11-12,15,22-24,26-28H2,1-5H3,(H,47,49)/t38-,40-/m1/s1.

What are the key properties of 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 760.35 g/mol, XLogP of 8.06, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[3-(2-methoxyphenyl)propylamino]propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 68989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).