5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one

C12H19N3O2 — CID 20589783

IUPAC5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(Cc2ccno2)C1=O
InChIInChI=1S/C12H19N3O2/c1-9-4-6-15(8-10-3-5-14-17-10)12(16)11(7-9)13-2/h3,5,9,11,13H,4,6-8H2,1-2H3
InChIKeyRBOFQBWELYRYED-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.02
Rot. Bonds3

About 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one

5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one (PubChem CID 20589783) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one
PubChem CID20589783
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one
SMILESCNC1CC(C)CCN(Cc2ccno2)C1=O
InChIInChI=1S/C12H19N3O2/c1-9-4-6-15(8-10-3-5-14-17-10)12(16)11(7-9)13-2/h3,5,9,11,13H,4,6-8H2,1-2H3
InChIKeyRBOFQBWELYRYED-UHFFFAOYSA-N
XLogP1.02
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one (CID 20589783) is 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one is CNC1CC(C)CCN(Cc2ccno2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one?
The InChIKey is RBOFQBWELYRYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-4-6-15(8-10-3-5-14-17-10)12(16)11(7-9)13-2/h3,5,9,11,13H,4,6-8H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one?
5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one has a molecular weight of 237.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).