5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C26H27N7O4 — CID 168852265

About 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168852265) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 168852265
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(C#CCN3CCOCC3)cnc21
• InChI: InChI=1S/C26H27N7O4/c1-32-24-21(14-19(16-27-24)8-5-9-33-10-12-36-13-11-33)37-17-20(26(32)35)28-25(34)23-29-22(30-31-23)15-18-6-3-2-4-7-18/h2-4,6-7,14,16,20H,9-13,15,17H2,1H3,(H,28,34)(H,29,30,31)/t20-/m0/s1
• InChIKey: OYKXLBIXKPRQNM-FQEVSTJZSA-N
• XLogP: 0.63
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168852265) is 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(C#CCN3CCOCC3)cnc21.

What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is OYKXLBIXKPRQNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-32-24-21(14-19(16-27-24)8-5-9-33-10-12-36-13-11-33)37-17-20(26(32)35)28-25(34)23-29-22(30-31-23)15-18-6-3-2-4-7-18/h2-4,6-7,14,16,20H,9-13,15,17H2,1H3,(H,28,34)(H,29,30,31)/t20-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-5-methyl-8-(3-morpholin-4-ylprop-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168852265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).