5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C25H24N4O5 — CID 146225911

About 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 146225911) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 146225911
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2nnc(Cc3ccccc3)o2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/C25H24N4O5/c1-25(2,32)12-11-17-9-10-20-19(13-17)29(3)24(31)18(15-33-20)26-22(30)23-28-27-21(34-23)14-16-7-5-4-6-8-16/h4-10,13,18,32H,14-15H2,1-3H3,(H,26,30)
• InChIKey: VFAYGJMGTCRIMK-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 146225911) is 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)C(NC(=O)c2nnc(Cc3ccccc3)o2)COc2ccc(C#CC(C)(C)O)cc21.

What is the InChIKey of 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is VFAYGJMGTCRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-25(2,32)12-11-17-9-10-20-19(13-17)29(3)24(31)18(15-33-20)26-22(30)23-28-27-21(34-23)14-16-7-5-4-6-8-16/h4-10,13,18,32H,14-15H2,1-3H3,(H,26,30).

What are the key properties of 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?

5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 146225911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).