1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C19H18N4O3S — CID 6418383

IUPAC1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(C)o1
InChIInChI=1S/C19H18N4O3S/c1-4-15(24)23-13-8-6-5-7-12(13)16-17(20-19(27-3)22-21-16)26-18(23)14-10-9-11(2)25-14/h5-10,18H,4H2,1-3H3
InChIKeySGBHBLZTVNNBRX-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.00
Rot. Bonds3

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

1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6418383) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID6418383
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(C)o1
InChIInChI=1S/C19H18N4O3S/c1-4-15(24)23-13-8-6-5-7-12(13)16-17(20-19(27-3)22-21-16)26-18(23)14-10-9-11(2)25-14/h5-10,18H,4H2,1-3H3
InChIKeySGBHBLZTVNNBRX-UHFFFAOYSA-N
XLogP4.00
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 6418383) is 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(C)o1.
What is the InChIKey of 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is SGBHBLZTVNNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-4-15(24)23-13-8-6-5-7-12(13)16-17(20-19(27-3)22-21-16)26-18(23)14-10-9-11(2)25-14/h5-10,18H,4H2,1-3H3.
What are the key properties of 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 382.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6418383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).