1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone

C25H23N5O3S — CID 6408495

About 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone

1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone (PubChem CID 6408495) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone
• PubChem CID: 6408495
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone
• SMILES: CCCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C25H23N5O3S/c1-4-13-34-25-26-23-22(27-28-25)18-10-6-8-12-21(18)30(16(3)32)24(33-23)19-14-29(15(2)31)20-11-7-5-9-17(19)20/h5-12,14,24H,4,13H2,1-3H3/t24-/m1/s1
• InChIKey: QPDPQLJWKLUXIT-XMMPIXPASA-N
• XLogP: 5.10
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone (CID 6408495) is 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone is CCCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is QPDPQLJWKLUXIT-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-4-13-34-25-26-23-22(27-28-25)18-10-6-8-12-21(18)30(16(3)32)24(33-23)19-14-29(15(2)31)20-11-7-5-9-17(19)20/h5-12,14,24H,4,13H2,1-3H3/t24-/m1/s1.

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

1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone has a molecular weight of 473.56 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(6R)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]indol-1-yl]ethanone is sourced from PubChem (CID 6408495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).