1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C20H17FN4O2S — CID 46336641

IUPAC1-[6-(3-fluorophenyl)-10-methyl-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)c1ccc(C)cc1-2
InChIInChI=1S/C20H17FN4O2S/c1-11-7-8-16-15(9-11)17-18(22-20(28-3)24-23-17)27-19(25(16)12(2)26)13-5-4-6-14(21)10-13/h4-10,19H,1-3H3
InChIKeyNNSNMAUSLNSXIF-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.15
Rot. Bonds2

About 1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46336641) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46336641
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name1-[6-(3-fluorophenyl)-10-methyl-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)c1ccc(C)cc1-2
InChIInChI=1S/C20H17FN4O2S/c1-11-7-8-16-15(9-11)17-18(22-20(28-3)24-23-17)27-19(25(16)12(2)26)13-5-4-6-14(21)10-13/h4-10,19H,1-3H3
InChIKeyNNSNMAUSLNSXIF-UHFFFAOYSA-N
XLogP4.15
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.15
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)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46336641) is 1-[6-(3-fluorophenyl)-10-methyl-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)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(3-fluorophenyl)-10-methyl-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)c1ccc(C)cc1-2.
What is the InChIKey of 1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is NNSNMAUSLNSXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-11-7-8-16-15(9-11)17-18(22-20(28-3)24-23-17)27-19(25(16)12(2)26)13-5-4-6-14(21)10-13/h4-10,19H,1-3H3.
What are the key properties of 1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(3-fluorophenyl)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 396.45 g/mol, XLogP of 4.15, 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)-10-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46336641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).