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

C24H25ClN4O2S — CID 46322822

IUPAC1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1ccccc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)18-11-14(3)10-15(4)21(18)29(16(5)30)23(31-22)17-8-6-7-9-19(17)25/h6-11,13,23H,12H2,1-5H3
InChIKeyBCFWJYVQLKHRDF-UHFFFAOYSA-N
MW469.01 g/mol
LogP6.00
Rot. Bonds4

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

1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322822) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322822
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1ccccc1Cl
InChIInChI=1S/C24H25ClN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)18-11-14(3)10-15(4)21(18)29(16(5)30)23(31-22)17-8-6-7-9-19(17)25/h6-11,13,23H,12H2,1-5H3
InChIKeyBCFWJYVQLKHRDF-UHFFFAOYSA-N
XLogP6.00
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322822) is 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2OC1c1ccccc1Cl.
What is the InChIKey of 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is BCFWJYVQLKHRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-13(2)12-32-24-26-22-20(27-28-24)18-11-14(3)10-15(4)21(18)29(16(5)30)23(31-22)17-8-6-7-9-19(17)25/h6-11,13,23H,12H2,1-5H3.
What are the key properties of 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 469.01 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).