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

C31H37F3N2O7 — CID 70029120

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

1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (PubChem CID 70029120) has the molecular formula C31H37F3N2O7 and a molecular weight of 606.64 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• PubChem CID: 70029120
• Molecular Formula: C31H37F3N2O7
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.26
• IUPAC Name: 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc([C@@H]2O[C@@H](CC(=O)N3CCC(C(=O)O)CC3)C(=O)N(CC(C)(C)C)c3ccc(C(F)(F)F)cc32)c1OC
• InChI: InChI=1S/C31H37F3N2O7/c1-30(2,3)17-36-22-10-9-19(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)/t24-,26-/m0/s1
• InChIKey: JNRTVKHHAVZMNM-AHWVRZQESA-N
• XLogP: 5.30
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid (CID 70029120) is 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is JNRTVKHHAVZMNM-AHWVRZQESA-N. The full InChI is InChI=1S/C31H37F3N2O7/c1-30(2,3)17-36-22-10-9-19(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)/t24-,26-/m0/s1.

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

1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 606.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5R)-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).