1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H26N4O4S — CID 92868405

IUPAC1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H26N4O4S/c1-5-6-13-33-24-25-22-21(26-27-24)17-9-7-8-10-19(17)28(15(2)29)23(32-22)18-12-11-16(30-3)14-20(18)31-4/h7-12,14,23H,5-6,13H2,1-4H3/t23-/m0/s1
InChIKeyWIPQIERNCXIFGE-QHCPKHFHSA-N
MW466.56 g/mol
LogP4.89
Rot. Bonds7

About 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92868405) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92868405
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H26N4O4S/c1-5-6-13-33-24-25-22-21(26-27-24)17-9-7-8-10-19(17)28(15(2)29)23(32-22)18-12-11-16(30-3)14-20(18)31-4/h7-12,14,23H,5-6,13H2,1-4H3/t23-/m0/s1
InChIKeyWIPQIERNCXIFGE-QHCPKHFHSA-N
XLogP4.89
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methoxyphenyl] acetate
CID 6406328
1-[(6R)-6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406402
1-[6-(4-methoxyphenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414334
1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366498
[2-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-bromo-4-methoxyphenyl] acetate
CID 6406340
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
1-[6-(3,4-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6414263
1-[(6S)-6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402028
1-[6-[4-(diethylamino)-2-methoxyphenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494480
1-[3-butylsulfanyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 51048387
1-[(6S)-3-butylsulfanyl-6-(2-chlorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868391

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92868405) is 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is WIPQIERNCXIFGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-5-6-13-33-24-25-22-21(26-27-24)17-9-7-8-10-19(17)28(15(2)29)23(32-22)18-12-11-16(30-3)14-20(18)31-4/h7-12,14,23H,5-6,13H2,1-4H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92868405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).