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

C18H15N5O2S — CID 6401931

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

1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6401931) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6401931
• Molecular Formula: C18H15N5O2S
• Molecular Weight: 365.42 g/mol
• Exact Mass: 365.09
• IUPAC Name: 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CSc1nnc2c(n1)O[C@H](c1ccccn1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C18H15N5O2S/c1-11(24)23-14-9-4-3-7-12(14)15-16(20-18(26-2)22-21-15)25-17(23)13-8-5-6-10-19-13/h3-10,17H,1-2H3/t17-/m1/s1
• InChIKey: UHCQEWLKHYSNDX-QGZVFWFLSA-N
• XLogP: 3.10
• TPSA: 81.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6401931) is 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)O[C@H](c1ccccn1)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is UHCQEWLKHYSNDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-11(24)23-14-9-4-3-7-12(14)15-16(20-18(26-2)22-21-15)25-17(23)13-8-5-6-10-19-13/h3-10,17H,1-2H3/t17-/m1/s1.

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

1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 365.42 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6R)-3-methylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).