1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C26H30N4O4S — CID 92868718

About 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868718) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 92868718
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccc(C)cc1-2
• InChI: InChI=1S/C26H30N4O4S/c1-6-8-13-35-26-27-24-23(28-29-26)19-14-16(3)9-11-20(19)30(17(4)31)25(34-24)18-10-12-21(33-7-2)22(15-18)32-5/h9-12,14-15,25H,6-8,13H2,1-5H3/t25-/m1/s1
• InChIKey: MXZOWTBHBBNDCZ-RUZDIDTESA-N
• XLogP: 5.59
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
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 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868718) is 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccc(C)cc1-2.

What is the InChIKey of 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is MXZOWTBHBBNDCZ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-6-8-13-35-26-27-24-23(28-29-26)19-14-16(3)9-11-20(19)30(17(4)31)25(34-24)18-10-12-21(33-7-2)22(15-18)32-5/h9-12,14-15,25H,6-8,13H2,1-5H3/t25-/m1/s1.

What are the key properties of 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 494.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).