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

C26H26FN5O4 — CID 146225858

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

N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225858) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 146225858
• Molecular Formula: C26H26FN5O4
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCN1C(=O)C(NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/C26H26FN5O4/c1-4-32-20-13-16(10-11-26(2,3)35)8-9-21(20)36-15-19(25(32)34)28-24(33)23-29-22(30-31-23)14-17-6-5-7-18(27)12-17/h5-9,12-13,19,35H,4,14-15H2,1-3H3,(H,28,33)(H,29,30,31)
• InChIKey: TZLNCLAJSPTMRI-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	2.20
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 N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 146225858) is N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCN1C(=O)C(NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21.

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

The InChIKey is TZLNCLAJSPTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-4-32-20-13-16(10-11-26(2,3)35)8-9-21(20)36-15-19(25(32)34)28-24(33)23-29-22(30-31-23)14-17-6-5-7-18(27)12-17/h5-9,12-13,19,35H,4,14-15H2,1-3H3,(H,28,33)(H,29,30,31).

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

N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).