1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

C29H32ClF3N2O6 — CID 18619573

About 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 18619573) has the molecular formula C29H32ClF3N2O6 and a molecular weight of 597.03 g/mol. Its IUPAC name is 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• PubChem CID: 18619573
• Molecular Formula: C29H32ClF3N2O6
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• SMILES: CC(C)(C)CN1C(=O)C(CC(=O)N2CCCC(C(=O)O)C2)OC(c2ccccc2OC(F)(F)F)c2cc(Cl)ccc21
• InChI: InChI=1S/C29H32ClF3N2O6/c1-28(2,3)16-35-21-11-10-18(30)13-20(21)25(19-8-4-5-9-22(19)41-29(31,32)33)40-23(26(35)37)14-24(36)34-12-6-7-17(15-34)27(38)39/h4-5,8-11,13,17,23,25H,6-7,12,14-16H2,1-3H3,(H,38,39)
• InChIKey: GTZPDOHYWCCLHC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (CID 18619573) is 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is CC(C)(C)CN1C(=O)C(CC(=O)N2CCCC(C(=O)O)C2)OC(c2ccccc2OC(F)(F)F)c2cc(Cl)ccc21.

What is the InChIKey of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?

The InChIKey is GTZPDOHYWCCLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N2O6/c1-28(2,3)16-35-21-11-10-18(30)13-20(21)25(19-8-4-5-9-22(19)41-29(31,32)33)40-23(26(35)37)14-24(36)34-12-6-7-17(15-34)27(38)39/h4-5,8-11,13,17,23,25H,6-7,12,14-16H2,1-3H3,(H,38,39).

What are the key properties of 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid?

1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 597.03 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-[2-(trifluoromethoxy)phenyl]-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 18619573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).