5-benzyl-N-[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

C26H24N6O3 — CID 162696681

IUPAC5-benzyl-N-[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
SMILESCC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C26H24N6O3/c1-26(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/h3-9,12-14,19,34H,15-16H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyKETVFYKDZUHJOE-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.57
Rot. Bonds4

About 5-benzyl-N-[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-[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 162696681) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 5-benzyl-N-[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 Name5-benzyl-N-[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 CID162696681
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name5-benzyl-N-[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
SMILESCC(C)(O)C#Cc1ccc2c(c1)-n1ccnc1C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C26H24N6O3/c1-26(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/h3-9,12-14,19,34H,15-16H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyKETVFYKDZUHJOE-UHFFFAOYSA-N
XLogP2.57
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[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-[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 162696681) is 5-benzyl-N-[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-[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-[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)-n1ccnc1C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.
What is the InChIKey of 5-benzyl-N-[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 KETVFYKDZUHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-26(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/h3-9,12-14,19,34H,15-16H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 5-benzyl-N-[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-[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 468.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[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 162696681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).