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

C22H17ClN4O4S — CID 26366419

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

1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 26366419) has the molecular formula C22H17ClN4O4S and a molecular weight of 468.92 g/mol. Its IUPAC name is 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 26366419
• Molecular Formula: C22H17ClN4O4S
• Molecular Weight: 468.92 g/mol
• Exact Mass: 468.07
• IUPAC Name: 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-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](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C22H17ClN4O4S/c1-3-8-32-22-24-20-19(25-26-22)13-6-4-5-7-16(13)27(12(2)28)21(31-20)14-9-17-18(10-15(14)23)30-11-29-17/h3-7,9-10,21H,1,8,11H2,2H3/t21-/m1/s1
• InChIKey: FKZPTVCORACGTJ-OAQYLSRUSA-N
• XLogP: 4.64
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.92
LogP ≤ 5	4.64
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-(6-chloro-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 26366419) is 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-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](c1cc3c(cc1Cl)OCO3)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is FKZPTVCORACGTJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClN4O4S/c1-3-8-32-22-24-20-19(25-26-22)13-6-4-5-7-16(13)27(12(2)28)21(31-20)14-9-17-18(10-15(14)23)30-11-29-17/h3-7,9-10,21H,1,8,11H2,2H3/t21-/m1/s1.

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

1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 468.92 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 26366419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).