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

C24H26N4O3S — CID 92868841

IUPAC1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccccc1[C@@H]1Oc2nc(SCC(C)C)nnc2-c2cc(C)ccc2N1C(C)=O
InChIInChI=1S/C24H26N4O3S/c1-14(2)13-32-24-25-22-21(26-27-24)18-12-15(3)10-11-19(18)28(16(4)29)23(31-22)17-8-6-7-9-20(17)30-5/h6-12,14,23H,13H2,1-5H3/t23-/m0/s1
InChIKeySWOCEKCWWZLVKF-QHCPKHFHSA-N
MW450.56 g/mol
LogP5.05
Rot. Bonds5

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

1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868841) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868841
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccccc1[C@@H]1Oc2nc(SCC(C)C)nnc2-c2cc(C)ccc2N1C(C)=O
InChIInChI=1S/C24H26N4O3S/c1-14(2)13-32-24-25-22-21(26-27-24)18-12-15(3)10-11-19(18)28(16(4)29)23(31-22)17-8-6-7-9-20(17)30-5/h6-12,14,23H,13H2,1-5H3/t23-/m0/s1
InChIKeySWOCEKCWWZLVKF-QHCPKHFHSA-N
XLogP5.05
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868716
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
1-[(6R)-6-(2-bromophenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868652
1-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
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-(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)-6-(2,5-dimethoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868595
1-[(6R)-6-(4-fluorophenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868793
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 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) is 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is COc1ccccc1[C@@H]1Oc2nc(SCC(C)C)nnc2-c2cc(C)ccc2N1C(C)=O.
What is the InChIKey of 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is SWOCEKCWWZLVKF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14(2)13-32-24-25-22-21(26-27-24)18-12-15(3)10-11-19(18)28(16(4)29)23(31-22)17-8-6-7-9-20(17)30-5/h6-12,14,23H,13H2,1-5H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 450.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2-methoxyphenyl)-10-methyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).