3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile

C17H20N2O2 — CID 62877028

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H20N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-3,6-7,14-16H,4-5,8-11H2
InChIKeyJUXJAGPRJJPBNX-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.46
Rot. Bonds2

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 62877028) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID62877028
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H20N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-3,6-7,14-16H,4-5,8-11H2
InChIKeyJUXJAGPRJJPBNX-UHFFFAOYSA-N
XLogP2.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-phenylpropan-1-one;hydrochloride
CID 119733974
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667541
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
2-[[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-benzylamino]acetonitrile
CID 100909807
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile (CID 62877028) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)N1CCOC2CCCCC21)c1ccccc1.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is JUXJAGPRJJPBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-12-14(13-6-2-1-3-7-13)17(20)19-10-11-21-16-9-5-4-8-15(16)19/h1-3,6-7,14-16H,4-5,8-11H2.
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 284.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 62877028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).