[4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate

C24H21BrN4O5S — CID 6412363

About [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate

[4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate (PubChem CID 6412363) has the molecular formula C24H21BrN4O5S and a molecular weight of 557.43 g/mol. Its IUPAC name is [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate
• PubChem CID: 6412363
• Molecular Formula: C24H21BrN4O5S
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.04
• IUPAC Name: [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate
• SMILES: C=CCSc1nnc2c(n1)OC(c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3
• InChIKey: XPJVXHYKLVIERN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The IUPAC name of [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate (CID 6412363) is [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate.

What is the SMILES notation for [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The canonical SMILES for [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate is C=CCSc1nnc2c(n1)OC(c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate?

The InChIKey is XPJVXHYKLVIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3.

What are the key properties of [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate?

[4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 557.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 6412363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).