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

C27H29N5O4 — CID 153276761

About N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 153276761) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 153276761
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3C)n2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/C27H29N5O4/c1-5-32-21-14-18(12-13-27(3,4)35)10-11-22(21)36-16-20(26(32)34)28-25(33)24-29-23(30-31-24)15-19-9-7-6-8-17(19)2/h6-11,14,20,35H,5,15-16H2,1-4H3,(H,28,33)(H,29,30,31)
• InChIKey: HASPRCRHYFEUBE-UHFFFAOYSA-N
• XLogP: 2.37
• 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	487.56
LogP ≤ 5	2.37
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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 153276761) is N-[5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3C)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is HASPRCRHYFEUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-32-21-14-18(12-13-27(3,4)35)10-11-22(21)36-16-20(26(32)34)28-25(33)24-29-23(30-31-24)15-19-9-7-6-8-17(19)2/h6-11,14,20,35H,5,15-16H2,1-4H3,(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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.37, 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-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153276761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).