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

C22H22N4O3S — CID 46322725

IUPAC1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC)cc1)N(C(C)=O)c1ccc(C)cc1-2
InChIInChI=1S/C22H22N4O3S/c1-5-30-22-23-20-19(24-25-22)17-12-13(2)6-11-18(17)26(14(3)27)21(29-20)15-7-9-16(28-4)10-8-15/h6-12,21H,5H2,1-4H3
InChIKeyPUSSUCKHFWTFQS-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.41
Rot. Bonds4

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

1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322725) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322725
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC)cc1)N(C(C)=O)c1ccc(C)cc1-2
InChIInChI=1S/C22H22N4O3S/c1-5-30-22-23-20-19(24-25-22)17-12-13(2)6-11-18(17)26(14(3)27)21(29-20)15-7-9-16(28-4)10-8-15/h6-12,21H,5H2,1-4H3
InChIKeyPUSSUCKHFWTFQS-UHFFFAOYSA-N
XLogP4.41
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[6-(4-methoxyphenyl)-10-methyl-3-(3-methylbutylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322947
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-[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
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-[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-[(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-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322816
1-[(6S)-3-ethylsulfanyl-10-fluoro-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869113

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322725) is 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1ccc(OC)cc1)N(C(C)=O)c1ccc(C)cc1-2.
What is the InChIKey of 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is PUSSUCKHFWTFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-5-30-22-23-20-19(24-25-22)17-12-13(2)6-11-18(17)26(14(3)27)21(29-20)15-7-9-16(28-4)10-8-15/h6-12,21H,5H2,1-4H3.
What are the key properties of 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfanyl-6-(4-methoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).