4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one

C12H19N3O2 — CID 20589961

IUPAC4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cocn2)CCCC1C
InChIInChI=1S/C12H19N3O2/c1-9-4-3-5-15(12(16)11(9)13-2)6-10-7-17-8-14-10/h7-9,11,13H,3-6H2,1-2H3
InChIKeyJAUZZSMTIVSHRP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.02
Rot. Bonds3

About 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one

4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one (PubChem CID 20589961) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one
PubChem CID20589961
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(Cc2cocn2)CCCC1C
InChIInChI=1S/C12H19N3O2/c1-9-4-3-5-15(12(16)11(9)13-2)6-10-7-17-8-14-10/h7-9,11,13H,3-6H2,1-2H3
InChIKeyJAUZZSMTIVSHRP-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 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one?
The IUPAC name of 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one (CID 20589961) is 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one.
What is the SMILES notation for 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one?
The canonical SMILES for 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one is CNC1C(=O)N(Cc2cocn2)CCCC1C.
What is the InChIKey of 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one?
The InChIKey is JAUZZSMTIVSHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-4-3-5-15(12(16)11(9)13-2)6-10-7-17-8-14-10/h7-9,11,13H,3-6H2,1-2H3.
What are the key properties of 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one?
4-methyl-3-(methylamino)-1-(1,3-oxazol-4-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 4-methyl-3-(methylamino)-1-(1,3-oxazol-4-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).