1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H21BrN4O3S — CID 6418741

IUPAC1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCOc1ccc(C2Oc3nc(SCC)nnc3-c3cc(Br)ccc3N2C(C)=O)cc1
InChIInChI=1S/C22H21BrN4O3S/c1-4-29-16-9-6-14(7-10-16)21-27(13(3)28)18-11-8-15(23)12-17(18)19-20(30-21)24-22(26-25-19)31-5-2/h6-12,21H,4-5H2,1-3H3
InChIKeyHNIOLHQATHWFRA-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.26
Rot. Bonds5

About 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6418741) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6418741
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC Name1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCOc1ccc(C2Oc3nc(SCC)nnc3-c3cc(Br)ccc3N2C(C)=O)cc1
InChIInChI=1S/C22H21BrN4O3S/c1-4-29-16-9-6-14(7-10-16)21-27(13(3)28)18-11-8-15(23)12-17(18)19-20(30-21)24-22(26-25-19)31-5-2/h6-12,21H,4-5H2,1-3H3
InChIKeyHNIOLHQATHWFRA-UHFFFAOYSA-N
XLogP5.26
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322725
1-[(6R)-3-butylsulfanyl-6-(4-ethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868736
1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869096
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[3-ethylsulfanyl-10-fluoro-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322893
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[6-(4-ethoxy-3-methoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322710
4-[(6S)-7-acetyl-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 92868743
1-[(6S)-3-ethylsulfanyl-10-fluoro-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869113
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[(6S)-6-(4-ethylphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868539

Frequently Asked Questions

What is the IUPAC name of 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6418741) is 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCOc1ccc(C2Oc3nc(SCC)nnc3-c3cc(Br)ccc3N2C(C)=O)cc1.
What is the InChIKey of 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is HNIOLHQATHWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-4-29-16-9-6-14(7-10-16)21-27(13(3)28)18-11-8-15(23)12-17(18)19-20(30-21)24-22(26-25-19)31-5-2/h6-12,21H,4-5H2,1-3H3.
What are the key properties of 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 501.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-bromo-6-(4-ethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6418741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).