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

C20H21N5O2S — CID 5310657

IUPAC1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H21N5O2S/c1-4-12-28-20-21-18-17(22-23-20)14-8-5-6-9-15(14)25(13(2)26)19(27-18)16-10-7-11-24(16)3/h5-11,19H,4,12H2,1-3H3
InChIKeyRNWNUEWGXQRLLX-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.82
Rot. Bonds4

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

1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 5310657) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID5310657
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H21N5O2S/c1-4-12-28-20-21-18-17(22-23-20)14-8-5-6-9-15(14)25(13(2)26)19(27-18)16-10-7-11-24(16)3/h5-11,19H,4,12H2,1-3H3
InChIKeyRNWNUEWGXQRLLX-UHFFFAOYSA-N
XLogP3.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.82
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-propylsulfanyl-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-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 5310657) is 1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-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-propylsulfanyl-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-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCSc1nnc2c(n1)OC(c1cccn1C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is RNWNUEWGXQRLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-12-28-20-21-18-17(22-23-20)14-8-5-6-9-15(14)25(13(2)26)19(27-18)16-10-7-11-24(16)3/h5-11,19H,4,12H2,1-3H3.
What are the key properties of 1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(1-methylpyrrol-2-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 395.49 g/mol, XLogP of 3.82, 4 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-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 5310657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).