1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C18H17N5O2S — CID 3245869

IUPAC1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H17N5O2S/c1-11(24)23-13-8-5-4-7-12(13)15-16(19-18(26-3)21-20-15)25-17(23)14-9-6-10-22(14)2/h4-10,17H,1-3H3
InChIKeyZYQFRLDJRFITRT-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.04
Rot. Bonds2

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

1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 3245869) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID3245869
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H17N5O2S/c1-11(24)23-13-8-5-4-7-12(13)15-16(19-18(26-3)21-20-15)25-17(23)14-9-6-10-22(14)2/h4-10,17H,1-3H3
InChIKeyZYQFRLDJRFITRT-UHFFFAOYSA-N
XLogP3.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 3245869) is 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is ZYQFRLDJRFITRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-11(24)23-13-8-5-4-7-12(13)15-16(19-18(26-3)21-20-15)25-17(23)14-9-6-10-22(14)2/h4-10,17H,1-3H3.
What are the key properties of 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 367.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 3245869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).