5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C25H29N5O4 — CID 146226050

About 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146226050) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 146226050
• Molecular Formula: C25H29N5O4
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.22
• IUPAC Name: 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21
• InChI: InChI=1S/C25H29N5O4/c1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h4-10,13,18,33H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,28,29)
• InChIKey: HNGKAWNJCDTYGV-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146226050) is 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(C)(C)O)cc21.

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

The InChIKey is HNGKAWNJCDTYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-25(2,33)12-11-17-9-10-20-19(13-17)30(3)24(32)18(15-34-20)26-23(31)22-27-21(28-29-22)14-16-7-5-4-6-8-16/h4-10,13,18,33H,11-12,14-15H2,1-3H3,(H,26,31)(H,27,28,29).

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

5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146226050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).