5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C27H26N6O2 — CID 162696643

About 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696643) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 162696643
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2
• InChI: InChI=1S/C27H26N6O2/c1-27(2,35)13-12-19-8-9-20-10-11-21(25-28-14-15-33(25)22(20)16-19)29-26(34)24-30-23(31-32-24)17-18-6-4-3-5-7-18/h3-9,14-16,21,35H,10-11,17H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: NZSDFIMCMHPEQT-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.12
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-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696643) is 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CC2.

What is the InChIKey of 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is NZSDFIMCMHPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-27(2,35)13-12-19-8-9-20-10-11-21(25-28-14-15-33(25)22(20)16-19)29-26(34)24-30-23(31-32-24)17-18-6-4-3-5-7-18/h3-9,14-16,21,35H,10-11,17H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).