4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

C22H19N5O2S — CID 92868743

About 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (PubChem CID 92868743) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• PubChem CID: 92868743
• Molecular Formula: C22H19N5O2S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.13
• IUPAC Name: 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
• SMILES: CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(C)cc1-2
• InChI: InChI=1S/C22H19N5O2S/c1-4-30-22-24-20-19(25-26-22)17-11-13(2)5-10-18(17)27(14(3)28)21(29-20)16-8-6-15(12-23)7-9-16/h5-11,21H,4H2,1-3H3/t21-/m0/s1
• InChIKey: AFJJDEZXTQSBMV-NRFANRHFSA-N
• XLogP: 4.27
• TPSA: 92.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The IUPAC name of 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile (CID 92868743) is 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile.

What is the SMILES notation for 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The canonical SMILES for 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(C)cc1-2.

What is the InChIKey of 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

The InChIKey is AFJJDEZXTQSBMV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-4-30-22-24-20-19(25-26-22)17-11-13(2)5-10-18(17)27(14(3)28)21(29-20)16-8-6-15(12-23)7-9-16/h5-11,21H,4H2,1-3H3/t21-/m0/s1.

What are the key properties of 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile?

4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile is sourced from PubChem (CID 92868743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).