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

C31H37F3N2O8 — CID 18619555

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

1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 18619555) has the molecular formula C31H37F3N2O8 and a molecular weight of 622.64 g/mol. Its IUPAC name is 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 18619555
• Molecular Formula: C31H37F3N2O8
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.25
• IUPAC Name: 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc(C2OC(CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(OC(F)(F)F)cc32)c1OC
• InChI: InChI=1S/C31H37F3N2O8/c1-30(2,3)17-36-22-10-9-19(44-31(32,33)34)15-21(22)26(20-7-6-8-23(41-4)27(20)42-5)43-24(28(36)38)16-25(37)35-13-11-18(12-14-35)29(39)40/h6-10,15,18,24,26H,11-14,16-17H2,1-5H3,(H,39,40)
• InChIKey: UZFHVSZARCWSPO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 18619555) is 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid is COc1cccc(C2OC(CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(OC(F)(F)F)cc32)c1OC.

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

The InChIKey is UZFHVSZARCWSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O8/c1-30(2,3)17-36-22-10-9-19(44-31(32,33)34)15-21(22)26(20-7-6-8-23(41-4)27(20)42-5)43-24(28(36)38)16-25(37)35-13-11-18(12-14-35)29(39)40/h6-10,15,18,24,26H,11-14,16-17H2,1-5H3,(H,39,40).

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

1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 622.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethoxy)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18619555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).