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

C25H28N4O2S — CID 92869017

IUPAC1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-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)nc2O[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H28N4O2S/c1-14(2)13-32-25-26-23-21(27-28-25)20-12-16(4)10-17(5)22(20)29(18(6)30)24(31-23)19-9-7-8-15(3)11-19/h7-12,14,24H,13H2,1-6H3/t24-/m0/s1
InChIKeyCUTPAVCFJFHUQE-DEOSSOPVSA-N
MW448.59 g/mol
LogP5.66
Rot. Bonds4

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

1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869017) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869017
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-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)nc2O[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H28N4O2S/c1-14(2)13-32-25-26-23-21(27-28-25)20-12-16(4)10-17(5)22(20)29(18(6)30)24(31-23)19-9-7-8-15(3)11-19/h7-12,14,24H,13H2,1-6H3/t24-/m0/s1
InChIKeyCUTPAVCFJFHUQE-DEOSSOPVSA-N
XLogP5.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6R)-6-(3-fluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869006
1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869020
1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868992
N-[4-[(6R)-7-acetyl-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl]acetamide
CID 92868998
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
1-[6-(furan-2-yl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322841
1-[6-(3-chlorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322767
1-[(6S)-6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869015
1-[(6R)-6-(3,4-dimethylphenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868865
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-[6-(2,5-difluorophenyl)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322773
1-[(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868891

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869017) is 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-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)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-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)nc2O[C@H]1c1cccc(C)c1.
What is the InChIKey of 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is CUTPAVCFJFHUQE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-14(2)13-32-25-26-23-21(27-28-25)20-12-16(4)10-17(5)22(20)29(18(6)30)24(31-23)19-9-7-8-15(3)11-19/h7-12,14,24H,13H2,1-6H3/t24-/m0/s1.
What are the key properties of 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 448.59 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-8,10-dimethyl-6-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).