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

C26H30N4O2S — CID 92868891

IUPAC1-[(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C26H30N4O2S/c1-7-8-11-33-26-27-24-22(28-29-26)21-14-16(3)12-18(5)23(21)30(19(6)31)25(32-24)20-13-15(2)9-10-17(20)4/h9-10,12-14,25H,7-8,11H2,1-6H3/t25-/m0/s1
InChIKeyQJIUFRGLNFXUHC-VWLOTQADSA-N
MW462.62 g/mol
LogP6.11
Rot. Bonds5

About 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

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 (PubChem CID 92868891) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868891
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name1-[(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C26H30N4O2S/c1-7-8-11-33-26-27-24-22(28-29-26)21-14-16(3)12-18(5)23(21)30(19(6)31)25(32-24)20-13-15(2)9-10-17(20)4/h9-10,12-14,25H,7-8,11H2,1-6H3/t25-/m0/s1
InChIKeyQJIUFRGLNFXUHC-VWLOTQADSA-N
XLogP6.11
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1c(C)cc(C)cc1-2.
What is the InChIKey of 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?
The InChIKey is QJIUFRGLNFXUHC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-7-8-11-33-26-27-24-22(28-29-26)21-14-16(3)12-18(5)23(21)30(19(6)31)25(32-24)20-13-15(2)9-10-17(20)4/h9-10,12-14,25H,7-8,11H2,1-6H3/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.62 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92868891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).