1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C21H23N5O2S — CID 46322585

IUPAC1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1cccn1C
InChIInChI=1S/C21H23N5O2S/c1-4-9-17(27)26-15-11-7-6-10-14(15)18-19(22-21(24-23-18)29-5-2)28-20(26)16-12-8-13-25(16)3/h6-8,10-13,20H,4-5,9H2,1-3H3
InChIKeySJVFSLMHSZCSFK-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.21
Rot. Bonds5

About 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 46322585) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
PubChem CID46322585
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1cccn1C
InChIInChI=1S/C21H23N5O2S/c1-4-9-17(27)26-15-11-7-6-10-14(15)18-19(22-21(24-23-18)29-5-2)28-20(26)16-12-8-13-25(16)3/h6-8,10-13,20H,4-5,9H2,1-3H3
InChIKeySJVFSLMHSZCSFK-UHFFFAOYSA-N
XLogP4.21
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The IUPAC name of 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 46322585) is 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.
What is the SMILES notation for 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The canonical SMILES for 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2OC1c1cccn1C.
What is the InChIKey of 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
The InChIKey is SJVFSLMHSZCSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-9-17(27)26-15-11-7-6-10-14(15)18-19(22-21(24-23-18)29-5-2)28-20(26)16-12-8-13-25(16)3/h6-8,10-13,20H,4-5,9H2,1-3H3.
What are the key properties of 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?
1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 409.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfanyl-6-(1-methylpyrrol-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 46322585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).