1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C26H30N4O3S — CID 92868378

About 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 92868378) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 92868378
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCCC)cc1)N(C(=O)CC)c1ccccc1-2
• InChI: InChI=1S/C26H30N4O3S/c1-4-7-17-34-26-27-24-23(28-29-26)20-10-8-9-11-21(20)30(22(31)6-3)25(33-24)18-12-14-19(15-13-18)32-16-5-2/h8-15,25H,4-7,16-17H2,1-3H3/t25-/m1/s1
• InChIKey: WITZCZTXZPSNLZ-RUZDIDTESA-N
• XLogP: 6.05
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 92868378) is 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCCC)cc1)N(C(=O)CC)c1ccccc1-2.

What is the InChIKey of 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is WITZCZTXZPSNLZ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-7-17-34-26-27-24-23(28-29-26)20-10-8-9-11-21(20)30(22(31)6-3)25(33-24)18-12-14-19(15-13-18)32-16-5-2/h8-15,25H,4-7,16-17H2,1-3H3/t25-/m1/s1.

What are the key properties of 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 478.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-butylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 92868378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).