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

C19H15FN4O2S — CID 5494504

IUPAC1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15FN4O2S/c1-11(25)24-15-9-4-3-8-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3
InChIKeyXYGBXUJDFGQTQH-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.84
Rot. Bonds2

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

1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 5494504) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID5494504
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Name1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C19H15FN4O2S/c1-11(25)24-15-9-4-3-8-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3
InChIKeyXYGBXUJDFGQTQH-UHFFFAOYSA-N
XLogP3.84
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 5494504) is 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XYGBXUJDFGQTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-11(25)24-15-9-4-3-8-14(15)16-17(21-19(27-2)23-22-16)26-18(24)12-6-5-7-13(20)10-12/h3-10,18H,1-2H3.
What are the key properties of 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 382.42 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 5494504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).