[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate

C21H17BrN4O4S — CID 6401964

About [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate

[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate (PubChem CID 6401964) has the molecular formula C21H17BrN4O4S and a molecular weight of 501.36 g/mol. Its IUPAC name is [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate.

Molecular Properties

• Compound Name: [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate
• PubChem CID: 6401964
• Molecular Formula: C21H17BrN4O4S
• Molecular Weight: 501.36 g/mol
• Exact Mass: 500.02
• IUPAC Name: [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate
• SMILES: CSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Br)c1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C21H17BrN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)13-8-9-17(15(22)10-13)29-12(2)28/h4-10,20H,1-3H3/t20-/m1/s1
• InChIKey: GTFALZBEJXLXBC-HXUWFJFHSA-N
• XLogP: 4.39
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate?

The IUPAC name of [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate (CID 6401964) is [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate.

What is the SMILES notation for [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate?

The canonical SMILES for [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate is CSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(Br)c1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate?

The InChIKey is GTFALZBEJXLXBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17BrN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)13-8-9-17(15(22)10-13)29-12(2)28/h4-10,20H,1-3H3/t20-/m1/s1.

What are the key properties of [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate?

[4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate has a molecular weight of 501.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6R)-7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromophenyl] acetate is sourced from PubChem (CID 6401964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).