4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol

C24H28N4O4S — CID 41221752

About 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol

4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol (PubChem CID 41221752) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol.

Molecular Properties

• Compound Name: 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
• PubChem CID: 41221752
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
• SMILES: CCCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2
• InChI: InChI=1S/C24H28N4O4S/c1-4-5-6-9-12-33-24-26-23-20(27-28-24)16-10-7-8-11-17(16)25-22(32-23)15-13-18(30-2)21(29)19(14-15)31-3/h7-8,10-11,13-14,22,25,29H,4-6,9,12H2,1-3H3/t22-/m0/s1
• InChIKey: DAYBGGQFQKWFPN-QFIPXVFZSA-N
• XLogP: 5.44
• TPSA: 98.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol (CID 41221752) is 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol.

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

The canonical SMILES for 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol is CCCCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2.

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

The InChIKey is DAYBGGQFQKWFPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-4-5-6-9-12-33-24-26-23-20(27-28-24)16-10-7-8-11-17(16)25-22(32-23)15-13-18(30-2)21(29)19(14-15)31-3/h7-8,10-11,13-14,22,25,29H,4-6,9,12H2,1-3H3/t22-/m0/s1.

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

4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol has a molecular weight of 468.58 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol is sourced from PubChem (CID 41221752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).