3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one

C17H21N3O2 — CID 20798970

IUPAC3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O
InChIInChI=1S/C17H21N3O2/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3
InChIKeyQRNFZHBOXKWZAL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.52
Rot. Bonds4

About 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one

3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one (PubChem CID 20798970) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one
PubChem CID20798970
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O
InChIInChI=1S/C17H21N3O2/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3
InChIKeyQRNFZHBOXKWZAL-UHFFFAOYSA-N
XLogP2.52
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one (CID 20798970) is 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one is CNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one?
The InChIKey is QRNFZHBOXKWZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3.
What are the key properties of 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one?
3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one has a molecular weight of 299.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one is sourced from PubChem (CID 20798970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).