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

C21H18Br2N4O3S — CID 6415293

IUPAC1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C21H18Br2N4O3S/c1-4-16(28)27-15-8-6-5-7-12(15)17-19(24-21(31-3)26-25-17)30-20(27)11-9-13(22)18(29-2)14(23)10-11/h5-10,20H,4H2,1-3H3
InChIKeyZFRGJYOCFJSXQG-UHFFFAOYSA-N
MW566.28 g/mol
LogP5.63
Rot. Bonds4

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

1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6415293) has the molecular formula C21H18Br2N4O3S and a molecular weight of 566.28 g/mol. Its IUPAC name is 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6415293
Molecular FormulaC21H18Br2N4O3S
Molecular Weight566.28 g/mol
Exact Mass563.95
IUPAC Name1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C21H18Br2N4O3S/c1-4-16(28)27-15-8-6-5-7-12(15)17-19(24-21(31-3)26-25-17)30-20(27)11-9-13(22)18(29-2)14(23)10-11/h5-10,20H,4H2,1-3H3
InChIKeyZFRGJYOCFJSXQG-UHFFFAOYSA-N
XLogP5.63
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.28
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one with MolForge

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Related Compounds

1-[(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402176
[3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate
CID 45037692
1-[(6R)-6-(2-bromo-5-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402207
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402061
1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6418523
methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6402105
1-[(6S)-6-(4-ethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402192
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402072
[4-bromo-2-methoxy-6-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402144
1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 5494468
1-[(6S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6406797

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6415293) is 1-[6-(3,5-dibromo-4-methoxyphenyl)-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-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is ZFRGJYOCFJSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N4O3S/c1-4-16(28)27-15-8-6-5-7-12(15)17-19(24-21(31-3)26-25-17)30-20(27)11-9-13(22)18(29-2)14(23)10-11/h5-10,20H,4H2,1-3H3.
What are the key properties of 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 566.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6415293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).