[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate

C26H28N4O4S — CID 6412795

About [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate

[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate (PubChem CID 6412795) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate.

Molecular Properties

• Compound Name: [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate
• PubChem CID: 6412795
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate
• SMILES: CCCCCCSc1nnc2c(n1)OC(c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C26H28N4O4S/c1-4-5-6-9-15-35-26-27-24-23(28-29-26)21-13-7-8-14-22(21)30(17(2)31)25(34-24)19-11-10-12-20(16-19)33-18(3)32/h7-8,10-14,16,25H,4-6,9,15H2,1-3H3
• InChIKey: QWDVURMBWTYLKL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate?

The IUPAC name of [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate (CID 6412795) is [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate.

What is the SMILES notation for [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate?

The canonical SMILES for [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate is CCCCCCSc1nnc2c(n1)OC(c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate?

The InChIKey is QWDVURMBWTYLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-4-5-6-9-15-35-26-27-24-23(28-29-26)21-13-7-8-14-22(21)30(17(2)31)25(34-24)19-11-10-12-20(16-19)33-18(3)32/h7-8,10-14,16,25H,4-6,9,15H2,1-3H3.

What are the key properties of [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate?

[3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate has a molecular weight of 492.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-acetyl-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] acetate is sourced from PubChem (CID 6412795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).