1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C22H22N4O4S — CID 5309192

IUPAC1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N4O4S/c1-5-18(27)26-15-9-7-6-8-14(15)19-20(23-22(31-4)25-24-19)30-21(26)13-10-11-16(28-2)17(12-13)29-3/h6-12,21H,5H2,1-4H3
InChIKeyRHPAJSYXPFRIMQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.11
Rot. Bonds5

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

1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 5309192) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID5309192
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H22N4O4S/c1-5-18(27)26-15-9-7-6-8-14(15)19-20(23-22(31-4)25-24-19)30-21(26)13-10-11-16(28-2)17(12-13)29-3/h6-12,21H,5H2,1-4H3
InChIKeyRHPAJSYXPFRIMQ-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-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 5309192) is 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RHPAJSYXPFRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-18(27)26-15-9-7-6-8-14(15)19-20(23-22(31-4)25-24-19)30-21(26)13-10-11-16(28-2)17(12-13)29-3/h6-12,21H,5H2,1-4H3.
What are the key properties of 1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one 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-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 5309192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).