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

C13H13N3O3 — CID 82483862

IUPAC7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(-c3cc(N)no3)cc21
InChIInChI=1S/C13H13N3O3/c1-16-9-6-8(11-7-12(14)15-19-11)2-3-10(9)18-5-4-13(16)17/h2-3,6-7H,4-5H2,1H3,(H2,14,15)
InChIKeyJGKWFXWNZQWBTM-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.67
Rot. Bonds1

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

7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82483862) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82483862
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(-c3cc(N)no3)cc21
InChIInChI=1S/C13H13N3O3/c1-16-9-6-8(11-7-12(14)15-19-11)2-3-10(9)18-5-4-13(16)17/h2-3,6-7H,4-5H2,1H3,(H2,14,15)
InChIKeyJGKWFXWNZQWBTM-UHFFFAOYSA-N
XLogP1.67
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82483862) is 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(-c3cc(N)no3)cc21.
What is the InChIKey of 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JGKWFXWNZQWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16-9-6-8(11-7-12(14)15-19-11)2-3-10(9)18-5-4-13(16)17/h2-3,6-7H,4-5H2,1H3,(H2,14,15).
What are the key properties of 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 259.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82483862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).