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

C23H18BrClN4O4S — CID 6406662

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

[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate (PubChem CID 6406662) has the molecular formula C23H18BrClN4O4S and a molecular weight of 561.85 g/mol. Its IUPAC name is [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate
• PubChem CID: 6406662
• Molecular Formula: C23H18BrClN4O4S
• Molecular Weight: 561.85 g/mol
• Exact Mass: 559.99
• IUPAC Name: [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate
• SMILES: C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Br)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C23H18BrClN4O4S/c1-4-9-34-23-26-21-19(27-28-23)15-7-5-6-8-18(15)29(12(2)30)22(33-21)16-10-14(25)11-17(24)20(16)32-13(3)31/h4-8,10-11,22H,1,9H2,2-3H3/t22-/m1/s1
• InChIKey: MZGFITWQTCKTMW-JOCHJYFZSA-N
• XLogP: 5.60
• TPSA: 94.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate (CID 6406662) is [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate.

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

The canonical SMILES for [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate is C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Br)c1OC(C)=O)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is MZGFITWQTCKTMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18BrClN4O4S/c1-4-9-34-23-26-21-19(27-28-23)15-7-5-6-8-18(15)29(12(2)30)22(33-21)16-10-14(25)11-17(24)20(16)32-13(3)31/h4-8,10-11,22H,1,9H2,2-3H3/t22-/m1/s1.

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

[2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate has a molecular weight of 561.85 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6R)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-chlorophenyl] acetate is sourced from PubChem (CID 6406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).