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

C22H22N4O4S — CID 6415406

IUPAC1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-31-22-23-20-19(24-25-22)15-8-6-7-9-16(15)26(13(2)27)21(30-20)14-10-11-17(28-3)18(12-14)29-4/h6-12,21H,5H2,1-4H3
InChIKeyGGYRFXQSLSNJAJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.11
Rot. Bonds5

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

1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6415406) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6415406
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-31-22-23-20-19(24-25-22)15-8-6-7-9-16(15)26(13(2)27)21(30-20)14-10-11-17(28-3)18(12-14)29-4/h6-12,21H,5H2,1-4H3
InChIKeyGGYRFXQSLSNJAJ-UHFFFAOYSA-N
XLogP4.11
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6415406) is 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1ccc(OC)c(OC)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is GGYRFXQSLSNJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-31-22-23-20-19(24-25-22)15-8-6-7-9-16(15)26(13(2)27)21(30-20)14-10-11-17(28-3)18(12-14)29-4/h6-12,21H,5H2,1-4H3.
What are the key properties of 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6415406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).