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

C26H30N4O4S — CID 26366498

IUPAC1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O4S/c1-5-6-7-10-16-35-26-27-24-22(28-29-26)18-12-8-9-14-20(18)30(17(2)31)25(34-24)19-13-11-15-21(32-3)23(19)33-4/h8-9,11-15,25H,5-7,10,16H2,1-4H3/t25-/m0/s1
InChIKeySCPRYAGKKTVFOF-VWLOTQADSA-N
MW494.62 g/mol
LogP5.67
Rot. Bonds9

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

1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 26366498) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID26366498
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O4S/c1-5-6-7-10-16-35-26-27-24-22(28-29-26)18-12-8-9-14-20(18)30(17(2)31)25(34-24)19-13-11-15-21(32-3)23(19)33-4/h8-9,11-15,25H,5-7,10,16H2,1-4H3/t25-/m0/s1
InChIKeySCPRYAGKKTVFOF-VWLOTQADSA-N
XLogP5.67
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 26366498) is 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is SCPRYAGKKTVFOF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-6-7-10-16-35-26-27-24-22(28-29-26)18-12-8-9-14-20(18)30(17(2)31)25(34-24)19-13-11-15-21(32-3)23(19)33-4/h8-9,11-15,25H,5-7,10,16H2,1-4H3/t25-/m0/s1.
What are the key properties of 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-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 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 26366498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).