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

C23H22N4O4S — CID 6406690

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

1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406690) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6406690
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C23H22N4O4S/c1-5-12-32-23-24-21-20(25-26-23)16-8-6-7-9-18(16)27(14(2)28)22(31-21)17-13-15(29-3)10-11-19(17)30-4/h5-11,13,22H,1,12H2,2-4H3/t22-/m1/s1
• InChIKey: PDNQYGXNRRMOFP-JOCHJYFZSA-N
• XLogP: 4.28
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406690) is 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is PDNQYGXNRRMOFP-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-5-12-32-23-24-21-20(25-26-23)16-8-6-7-9-18(16)27(14(2)28)22(31-21)17-13-15(29-3)10-11-19(17)30-4/h5-11,13,22H,1,12H2,2-4H3/t22-/m1/s1.

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

1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 450.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-6-(2,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).