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

C26H30N4O4S — CID 46322779

IUPAC1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C26H30N4O4S/c1-7-8-12-35-26-27-24-21(28-29-26)19-14-15(2)13-16(3)22(19)30(17(4)31)25(34-24)18-10-9-11-20(32-5)23(18)33-6/h9-11,13-14,25H,7-8,12H2,1-6H3
InChIKeyXJKFJDHRMMGDOZ-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.51
Rot. Bonds7

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

1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322779) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322779
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1c(C)cc(C)cc1-2
InChIInChI=1S/C26H30N4O4S/c1-7-8-12-35-26-27-24-21(28-29-26)19-14-15(2)13-16(3)22(19)30(17(4)31)25(34-24)18-10-9-11-20(32-5)23(18)33-6/h9-11,13-14,25H,7-8,12H2,1-6H3
InChIKeyXJKFJDHRMMGDOZ-UHFFFAOYSA-N
XLogP5.51
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-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-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322779) is 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1c(C)cc(C)cc1-2.
What is the InChIKey of 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XJKFJDHRMMGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-7-8-12-35-26-27-24-21(28-29-26)19-14-15(2)13-16(3)22(19)30(17(4)31)25(34-24)18-10-9-11-20(32-5)23(18)33-6/h9-11,13-14,25H,7-8,12H2,1-6H3.
What are the key properties of 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 494.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-8,10-dimethyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).