5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C33H28N6O4 — CID 153276803

About 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 153276803) has the molecular formula C33H28N6O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 153276803
• Molecular Formula: C33H28N6O4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.22
• IUPAC Name: 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CCCOc3ccc4cccnc4c3)cc21
• InChI: InChI=1S/C33H28N6O4/c1-39-28-18-23(10-5-6-17-42-25-14-13-24-11-7-16-34-26(24)20-25)12-15-29(28)43-21-27(33(39)41)35-32(40)31-36-30(37-38-31)19-22-8-3-2-4-9-22/h2-4,7-9,11-16,18,20,27H,6,17,19,21H2,1H3,(H,35,40)(H,36,37,38)/t27-/m1/s1
• InChIKey: IHFCRHAZSMFRLX-HHHXNRCGSA-N
• XLogP: 3.92
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 153276803) is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CCCOc3ccc4cccnc4c3)cc21.

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

The InChIKey is IHFCRHAZSMFRLX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H28N6O4/c1-39-28-18-23(10-5-6-17-42-25-14-13-24-11-7-16-34-26(24)20-25)12-15-29(28)43-21-27(33(39)41)35-32(40)31-36-30(37-38-31)19-22-8-3-2-4-9-22/h2-4,7-9,11-16,18,20,27H,6,17,19,21H2,1H3,(H,35,40)(H,36,37,38)/t27-/m1/s1.

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

5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-(4-quinolin-7-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153276803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).