7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C13H13N3O3 — CID 82483858

IUPAC7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNCc1cc(-c2ccc3c(c2)NC(=O)CCO3)on1
InChIInChI=1S/C13H13N3O3/c14-7-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)3-4-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeyGGQILCAJXATLEJ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.52
Rot. Bonds2

About 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82483858) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82483858
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNCc1cc(-c2ccc3c(c2)NC(=O)CCO3)on1
InChIInChI=1S/C13H13N3O3/c14-7-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)3-4-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17)
InChIKeyGGQILCAJXATLEJ-UHFFFAOYSA-N
XLogP1.52
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82483858) is 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is NCc1cc(-c2ccc3c(c2)NC(=O)CCO3)on1.
What is the InChIKey of 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is GGQILCAJXATLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-7-9-6-12(19-16-9)8-1-2-11-10(5-8)15-13(17)3-4-18-11/h1-2,5-6H,3-4,7,14H2,(H,15,17).
What are the key properties of 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 259.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82483858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).