6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C12H15N5O3 — CID 23554817

IUPAC6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCc1nc(N2CCc3ncoc3C(NC)C2=O)no1
InChIInChI=1S/C12H15N5O3/c1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18/h6,9,13H,3-5H2,1-2H3
InChIKeyGCJOYFGOBRQAAB-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.47
Rot. Bonds3

About 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554817) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554817
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCCc1nc(N2CCc3ncoc3C(NC)C2=O)no1
InChIInChI=1S/C12H15N5O3/c1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18/h6,9,13H,3-5H2,1-2H3
InChIKeyGCJOYFGOBRQAAB-UHFFFAOYSA-N
XLogP0.47
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554817) is 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CCc1nc(N2CCc3ncoc3C(NC)C2=O)no1.
What is the InChIKey of 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is GCJOYFGOBRQAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-8-15-12(16-20-8)17-5-4-7-10(19-6-14-7)9(13-2)11(17)18/h6,9,13H,3-5H2,1-2H3.
What are the key properties of 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 277.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-1,2,4-oxadiazol-3-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).