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

C25H28N4O2S2 — CID 92868992

IUPAC1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1
InChIInChI=1S/C25H28N4O2S2/c1-14(2)13-33-25-26-23-21(27-28-25)20-12-15(3)11-16(4)22(20)29(17(5)30)24(31-23)18-7-9-19(32-6)10-8-18/h7-12,14,24H,13H2,1-6H3/t24-/m1/s1
InChIKeyURHVBKGHJUPPAF-XMMPIXPASA-N
MW480.66 g/mol
LogP6.07
Rot. Bonds5

About 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

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 (PubChem CID 92868992) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868992
Molecular FormulaC25H28N4O2S2
Molecular Weight480.66 g/mol
Exact Mass480.17
IUPAC Name1-[(6R)-8,10-dimethyl-3-(2-methylpropylsulfanyl)-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1
InChIInChI=1S/C25H28N4O2S2/c1-14(2)13-33-25-26-23-21(27-28-25)20-12-15(3)11-16(4)22(20)29(17(5)30)24(31-23)18-7-9-19(32-6)10-8-18/h7-12,14,24H,13H2,1-6H3/t24-/m1/s1
InChIKeyURHVBKGHJUPPAF-XMMPIXPASA-N
XLogP6.07
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-[(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-[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-(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-(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-[(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-[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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc([C@H]2Oc3nc(SCC(C)C)nnc3-c3cc(C)cc(C)c3N2C(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is URHVBKGHJUPPAF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-14(2)13-33-25-26-23-21(27-28-25)20-12-15(3)11-16(4)22(20)29(17(5)30)24(31-23)18-7-9-19(32-6)10-8-18/h7-12,14,24H,13H2,1-6H3/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.66 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).