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

C25H25BrN4O5S — CID 6406340

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

[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate (PubChem CID 6406340) has the molecular formula C25H25BrN4O5S and a molecular weight of 573.47 g/mol. Its IUPAC name is [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate
• PubChem CID: 6406340
• Molecular Formula: C25H25BrN4O5S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.07
• IUPAC Name: [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate
• SMILES: CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)cc(Br)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C25H25BrN4O5S/c1-5-6-11-36-25-27-23-21(28-29-25)17-9-7-8-10-20(17)30(14(2)31)24(35-23)18-12-16(33-4)13-19(26)22(18)34-15(3)32/h7-10,12-13,24H,5-6,11H2,1-4H3/t24-/m1/s1
• InChIKey: PXTRTCQSJQZHCJ-XMMPIXPASA-N
• XLogP: 5.57
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate (CID 6406340) is [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate.

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

The canonical SMILES for [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate is CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)cc(Br)c1OC(C)=O)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is PXTRTCQSJQZHCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25BrN4O5S/c1-5-6-11-36-25-27-23-21(28-29-25)17-9-7-8-10-20(17)30(14(2)31)24(35-23)18-12-16(33-4)13-19(26)22(18)34-15(3)32/h7-10,12-13,24H,5-6,11H2,1-4H3/t24-/m1/s1.

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

[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate has a molecular weight of 573.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate is sourced from PubChem (CID 6406340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).