2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol

C23H26N4O3S — CID 6406001

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

2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (PubChem CID 6406001) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• PubChem CID: 6406001
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
• SMILES: CCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2
• InChI: InChI=1S/C23H26N4O3S/c1-3-5-8-13-31-23-25-22-20(26-27-23)16-9-6-7-10-17(16)24-21(30-22)15-11-12-18(28)19(14-15)29-4-2/h6-7,9-12,14,21,24,28H,3-5,8,13H2,1-2H3/t21-/m1/s1
• InChIKey: LNZFIKJEPNNFLF-OAQYLSRUSA-N
• XLogP: 5.43
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	5.43
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 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol?

The IUPAC name of 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol (CID 6406001) is 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol.

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

The canonical SMILES for 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is CCCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2.

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

The InChIKey is LNZFIKJEPNNFLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-5-8-13-31-23-25-22-20(26-27-23)16-9-6-7-10-17(16)24-21(30-22)15-11-12-18(28)19(14-15)29-4-2/h6-7,9-12,14,21,24,28H,3-5,8,13H2,1-2H3/t21-/m1/s1.

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

2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol has a molecular weight of 438.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol is sourced from PubChem (CID 6406001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).