4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol

C24H28N4O3S — CID 98159294

About 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol

4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol (PubChem CID 98159294) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
• PubChem CID: 98159294
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
• SMILES: CCCCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1)Nc1ccccc1-2
• InChI: InChI=1S/C24H28N4O3S/c1-3-4-5-6-9-14-32-24-26-23-21(27-28-24)17-10-7-8-11-18(17)25-22(31-23)16-12-13-19(29)20(15-16)30-2/h7-8,10-13,15,22,25,29H,3-6,9,14H2,1-2H3/t22-/m1/s1
• InChIKey: PILOANIFQNYLKM-JOCHJYFZSA-N
• XLogP: 5.82
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol?

The IUPAC name of 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol (CID 98159294) is 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol.

What is the SMILES notation for 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol?

The canonical SMILES for 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol is CCCCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1)Nc1ccccc1-2.

What is the InChIKey of 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol?

The InChIKey is PILOANIFQNYLKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-4-5-6-9-14-32-24-26-23-21(27-28-24)17-10-7-8-11-18(17)25-22(31-23)16-12-13-19(29)20(15-16)30-2/h7-8,10-13,15,22,25,29H,3-6,9,14H2,1-2H3/t22-/m1/s1.

What are the key properties of 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol?

4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol has a molecular weight of 452.58 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol is sourced from PubChem (CID 98159294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).