1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C33H30N6O4 — CID 153359936

About 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 153359936) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 153359936
• Molecular Formula: C33H30N6O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.23
• IUPAC Name: 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)CCOc2ccc(C#CCCOc3ccc4ncccc4c3)cc21.NC(=O)c1ncn(Cc2ccccc2)n1
• InChI: InChI=1S/C23H20N2O3.C10H10N4O/c1-25-21-15-17(7-10-22(21)28-14-11-23(25)26)5-2-3-13-27-19-8-9-20-18(16-19)6-4-12-24-20;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h4,6-10,12,15-16H,3,11,13-14H2,1H3;1-5,7H,6H2,(H2,11,15)
• InChIKey: DSALQLUHDGARNT-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 153359936) is 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#CCCOc3ccc4ncccc4c3)cc21.NC(=O)c1ncn(Cc2ccccc2)n1.

What is the InChIKey of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is DSALQLUHDGARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3.C10H10N4O/c1-25-21-15-17(7-10-22(21)28-14-11-23(25)26)5-2-3-13-27-19-8-9-20-18(16-19)6-4-12-24-20;11-9(15)10-12-7-14(13-10)6-8-4-2-1-3-5-8/h4,6-10,12,15-16H,3,11,13-14H2,1H3;1-5,7H,6H2,(H2,11,15).

What are the key properties of 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?

1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 574.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 153359936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).