5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C26H27N5O4 — CID 146225971

About 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225971) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 146225971
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/C26H27N5O4/c1-4-31-20-14-18(12-13-26(2,3)34)10-11-21(20)35-16-19(25(31)33)27-24(32)23-28-22(29-30-23)15-17-8-6-5-7-9-17/h5-11,14,19,34H,4,15-16H2,1-3H3,(H,27,32)(H,28,29,30)/t19-/m0/s1
• InChIKey: MDAKHWKPCXAVRP-IBGZPJMESA-N
• XLogP: 2.06
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
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 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146225971) is 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.

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

The InChIKey is MDAKHWKPCXAVRP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-31-20-14-18(12-13-26(2,3)34)10-11-21(20)35-16-19(25(31)33)27-24(32)23-28-22(29-30-23)15-17-8-6-5-7-9-17/h5-11,14,19,34H,4,15-16H2,1-3H3,(H,27,32)(H,28,29,30)/t19-/m0/s1.

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

5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).