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

C21H19BrN4O3S — CID 6418523

IUPAC1-[6-(5-bromo-2-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)ccc1OC
InChIInChI=1S/C21H19BrN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)14-11-12(22)9-10-16(14)28-2/h5-11,20H,4H2,1-3H3
InChIKeyRYXNNVYDCJVKQS-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.87
Rot. Bonds4

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

1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6418523) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6418523
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name1-[6-(5-bromo-2-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)ccc1OC
InChIInChI=1S/C21H19BrN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)14-11-12(22)9-10-16(14)28-2/h5-11,20H,4H2,1-3H3
InChIKeyRYXNNVYDCJVKQS-UHFFFAOYSA-N
XLogP4.87
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(5-bromo-2-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-[6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416006
[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-[(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)-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
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
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
[4-bromo-2-[(6S)-7-butanoyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl] butanoate
CID 98159537
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
[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402143
1-[(6R)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868595
1-[(6S)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869269
1-[(6R)-10-chloro-6-(2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869268

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromo-2-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-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6418523) is 1-[6-(5-bromo-2-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-(5-bromo-2-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-(5-bromo-2-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)ccc1OC.
What is the InChIKey of 1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is RYXNNVYDCJVKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)14-11-12(22)9-10-16(14)28-2/h5-11,20H,4H2,1-3H3.
What are the key properties of 1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 487.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6418523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).