3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile

C14H16N2O2 — CID 55154093

IUPAC3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H16N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-10H2
InChIKeyNBUYDPYLRNZNHH-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.54
Rot. Bonds2

About 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile

3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 55154093) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID55154093
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H16N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-10H2
InChIKeyNBUYDPYLRNZNHH-UHFFFAOYSA-N
XLogP1.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878066
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
CID 62877028
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile (CID 55154093) is 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)N1CCCOCC1)c1ccccc1.
What is the InChIKey of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is NBUYDPYLRNZNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-11-13(12-5-2-1-3-6-12)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,13H,4,7-10H2.
What are the key properties of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile?
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 244.29 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 55154093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).