5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C13H13N3O3 — CID 90351166

IUPAC5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1nc(-c2ccc3c(c2)N(C)C(=O)CCO3)no1
InChIInChI=1S/C13H13N3O3/c1-8-14-13(15-19-8)9-3-4-11-10(7-9)16(2)12(17)5-6-18-11/h3-4,7H,5-6H2,1-2H3
InChIKeyHWSMXWWCYYPGET-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.79
Rot. Bonds1

About 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 90351166) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID90351166
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1nc(-c2ccc3c(c2)N(C)C(=O)CCO3)no1
InChIInChI=1S/C13H13N3O3/c1-8-14-13(15-19-8)9-3-4-11-10(7-9)16(2)12(17)5-6-18-11/h3-4,7H,5-6H2,1-2H3
InChIKeyHWSMXWWCYYPGET-UHFFFAOYSA-N
XLogP1.79
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 90351166) is 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1nc(-c2ccc3c(c2)N(C)C(=O)CCO3)no1.
What is the InChIKey of 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is HWSMXWWCYYPGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-14-13(15-19-8)9-3-4-11-10(7-9)16(2)12(17)5-6-18-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 259.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 90351166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).