5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C23H23N5O3 — CID 118557479

About 5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 118557479) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-benzyl-N-(8-cyclopropyl-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-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 118557479
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: 5-benzyl-N-(8-cyclopropyl-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)COc2cc(C3CC3)ccc21
• InChI: InChI=1S/C23H23N5O3/c1-28-18-10-9-16(15-7-8-15)12-19(18)31-13-17(23(28)30)24-22(29)21-25-20(26-27-21)11-14-5-3-2-4-6-14/h2-6,9-10,12,15,17H,7-8,11,13H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: KZNXCYVIYTZLLS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(8-cyclopropyl-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-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 118557479) is 5-benzyl-N-(8-cyclopropyl-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-(8-cyclopropyl-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-(8-cyclopropyl-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)COc2cc(C3CC3)ccc21.

What is the InChIKey of 5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is KZNXCYVIYTZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-28-18-10-9-16(15-7-8-15)12-19(18)31-13-17(23(28)30)24-22(29)21-25-20(26-27-21)11-14-5-3-2-4-6-14/h2-6,9-10,12,15,17H,7-8,11,13H2,1H3,(H,24,29)(H,25,26,27).

What are the key properties of 5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 118557479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).