3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one

C17H21N3O2 — CID 20798962

IUPAC3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(c2coc(C)n2)C1=O
InChIInChI=1S/C17H21N3O2/c1-12-19-16(11-22-12)20-15(13-7-4-3-5-8-13)10-6-9-14(18-2)17(20)21/h3-5,7-8,11,14-15,18H,6,9-10H2,1-2H3
InChIKeyJYXUJVLSLUERNW-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.83
Rot. Bonds3

About 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one

3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one (PubChem CID 20798962) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one
PubChem CID20798962
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(c2coc(C)n2)C1=O
InChIInChI=1S/C17H21N3O2/c1-12-19-16(11-22-12)20-15(13-7-4-3-5-8-13)10-6-9-14(18-2)17(20)21/h3-5,7-8,11,14-15,18H,6,9-10H2,1-2H3
InChIKeyJYXUJVLSLUERNW-UHFFFAOYSA-N
XLogP2.83
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one (CID 20798962) is 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one is CNC1CCCC(c2ccccc2)N(c2coc(C)n2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one?
The InChIKey is JYXUJVLSLUERNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-19-16(11-22-12)20-15(13-7-4-3-5-8-13)10-6-9-14(18-2)17(20)21/h3-5,7-8,11,14-15,18H,6,9-10H2,1-2H3.
What are the key properties of 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one?
3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2-methyl-1,3-oxazol-4-yl)-7-phenylazepan-2-one is sourced from PubChem (CID 20798962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).