1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H28N4O3S — CID 46322947

IUPAC1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc(C2Oc3nc(SCCC(C)C)nnc3-c3cc(C)ccc3N2C(C)=O)cc1
InChIInChI=1S/C25H28N4O3S/c1-15(2)12-13-33-25-26-23-22(27-28-25)20-14-16(3)6-11-21(20)29(17(4)30)24(32-23)18-7-9-19(31-5)10-8-18/h6-11,14-15,24H,12-13H2,1-5H3
InChIKeyPHLKXUCLCVTUGT-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.44
Rot. Bonds6

About 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322947) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322947
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc(C2Oc3nc(SCCC(C)C)nnc3-c3cc(C)ccc3N2C(C)=O)cc1
InChIInChI=1S/C25H28N4O3S/c1-15(2)12-13-33-25-26-23-22(27-28-25)20-14-16(3)6-11-21(20)29(17(4)30)24(32-23)18-7-9-19(31-5)10-8-18/h6-11,14-15,24H,12-13H2,1-5H3
InChIKeyPHLKXUCLCVTUGT-UHFFFAOYSA-N
XLogP5.44
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-6-(3-fluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869196
1-[(6R)-6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869202
1-[6-(2,3-difluorophenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322944
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
4-[7-butanoyl-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
CID 46322921
1-[(6S)-10-methyl-3-(3-methylbutylsulfanyl)-6-(3-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
CID 92869166
1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868841
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322717
1-[(6R)-3-butylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868718
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322947) is 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is COc1ccc(C2Oc3nc(SCCC(C)C)nnc3-c3cc(C)ccc3N2C(C)=O)cc1.
What is the InChIKey of 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PHLKXUCLCVTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15(2)12-13-33-25-26-23-22(27-28-25)20-14-16(3)6-11-21(20)29(17(4)30)24(32-23)18-7-9-19(31-5)10-8-18/h6-11,14-15,24H,12-13H2,1-5H3.
What are the key properties of 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).