1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C23H24N4O2S — CID 46322816

IUPAC1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(C)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C23H24N4O2S/c1-6-30-23-24-21-19(25-26-23)18-12-14(3)11-15(4)20(18)27(16(5)28)22(29-21)17-9-7-13(2)8-10-17/h7-12,22H,6H2,1-5H3
InChIKeyQDRSAZZZYMCXTM-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.02
Rot. Bonds3

About 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322816) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322816
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(C)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C23H24N4O2S/c1-6-30-23-24-21-19(25-26-23)18-12-14(3)11-15(4)20(18)27(16(5)28)22(29-21)17-9-7-13(2)8-10-17/h7-12,22H,6H2,1-5H3
InChIKeyQDRSAZZZYMCXTM-UHFFFAOYSA-N
XLogP5.02
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 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) is 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1ccc(C)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2.
What is the InChIKey of 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is QDRSAZZZYMCXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-6-30-23-24-21-19(25-26-23)18-12-14(3)11-15(4)20(18)27(16(5)28)22(29-21)17-9-7-13(2)8-10-17/h7-12,22H,6H2,1-5H3.
What are the key properties of 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 420.54 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfanyl-8,10-dimethyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).