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

C36H43ClFN3O5 — CID 68993489

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

2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 68993489) has the molecular formula C36H43ClFN3O5 and a molecular weight of 652.21 g/mol. Its IUPAC name is 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 68993489
• Molecular Formula: C36H43ClFN3O5
• Molecular Weight: 652.21 g/mol
• Exact Mass: 651.29
• IUPAC Name: 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: COc1c(OCCN2CCCC2)cccc1[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C36H43ClFN3O5/c1-36(2,3)23-41-29-15-14-25(37)20-27(29)33(26-11-9-13-30(34(26)44-4)45-19-18-40-16-7-8-17-40)46-31(35(41)43)21-32(42)39-22-24-10-5-6-12-28(24)38/h5-6,9-15,20,31,33H,7-8,16-19,21-23H2,1-4H3,(H,39,42)/t31-,33-/m0/s1
• InChIKey: VDNZALDFXPTIJJ-WEZIJMHWSA-N
• XLogP: 6.54
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.21
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 68993489) is 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is COc1c(OCCN2CCCC2)cccc1[C@@H]1O[C@@H](CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

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

The InChIKey is VDNZALDFXPTIJJ-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H43ClFN3O5/c1-36(2,3)23-41-29-15-14-25(37)20-27(29)33(26-11-9-13-30(34(26)44-4)45-19-18-40-16-7-8-17-40)46-31(35(41)43)21-32(42)39-22-24-10-5-6-12-28(24)38/h5-6,9-15,20,31,33H,7-8,16-19,21-23H2,1-4H3,(H,39,42)/t31-,33-/m0/s1.

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

2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 652.21 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 68993489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).