5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C52H48N12O6 — CID 163953932

About 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 163953932) has the molecular formula C52H48N12O6 and a molecular weight of 937.03 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 163953932
• Molecular Formula: C52H48N12O6
• Molecular Weight: 937.03 g/mol
• Exact Mass: 936.38
• IUPAC Name: 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
• InChI: InChI=1S/2C26H24N6O3/c2*1-26(2,34)11-10-18-8-9-21-20(14-18)32-13-12-27-24(32)19(16-35-21)28-25(33)23-29-22(30-31-23)15-17-6-4-3-5-7-17/h2*3-9,12-14,19,34H,15-16H2,1-2H3,(H,28,33)(H,29,30,31)/t2*19-/m10/s1
• InChIKey: SBSCURPKIXAZMS-OYPHMNEHSA-N
• XLogP: 5.13
• TPSA: 235.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 163953932) is 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.

What is the InChIKey of 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is SBSCURPKIXAZMS-OYPHMNEHSA-N. The full InChI is InChI=1S/2C26H24N6O3/c2*1-26(2,34)11-10-18-8-9-21-20(14-18)32-13-12-27-24(32)19(16-35-21)28-25(33)23-29-22(30-31-23)15-17-6-4-3-5-7-17/h2*3-9,12-14,19,34H,15-16H2,1-2H3,(H,28,33)(H,29,30,31)/t2*19-/m10/s1.

What are the key properties of 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 937.03 g/mol, XLogP of 5.13, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(4S)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163953932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).