1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C26H29BrN4O4S — CID 6418400

About 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6418400) has the molecular formula C26H29BrN4O4S and a molecular weight of 573.51 g/mol. Its IUPAC name is 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6418400
• Molecular Formula: C26H29BrN4O4S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.11
• IUPAC Name: 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCCCSc1nnc2c(n1)OC(c1cc(Br)cc(OC)c1OC)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C26H29BrN4O4S/c1-5-6-7-10-13-36-26-28-24-22(29-30-26)18-11-8-9-12-20(18)31(16(2)32)25(35-24)19-14-17(27)15-21(33-3)23(19)34-4/h8-9,11-12,14-15,25H,5-7,10,13H2,1-4H3
• InChIKey: UFLXRWIEOOSESJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	6.43
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-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6418400) is 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)OC(c1cc(Br)cc(OC)c1OC)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is UFLXRWIEOOSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O4S/c1-5-6-7-10-13-36-26-28-24-22(29-30-26)18-11-8-9-12-20(18)31(16(2)32)25(35-24)19-14-17(27)15-21(33-3)23(19)34-4/h8-9,11-12,14-15,25H,5-7,10,13H2,1-4H3.

What are the key properties of 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 573.51 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(5-bromo-2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6418400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).