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

C26H27N5O3 — CID 146225860

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

1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 146225860) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 146225860
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)C)cc21
• InChI: InChI=1S/C26H27N5O3/c1-26(2,3)13-12-18-10-11-22-21(14-18)30(4)25(33)20(16-34-22)28-24(32)23-27-17-31(29-23)15-19-8-6-5-7-9-19/h5-11,14,17,20H,15-16H2,1-4H3,(H,28,32)
• InChIKey: GQRDNZGSZRJDRZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 146225860) is 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)C)cc21.

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

The InChIKey is GQRDNZGSZRJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-26(2,3)13-12-18-10-11-22-21(14-18)30(4)25(33)20(16-34-22)28-24(32)23-27-17-31(29-23)15-19-8-6-5-7-9-19/h5-11,14,17,20H,15-16H2,1-4H3,(H,28,32).

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

1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).