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

C18H22N2O3 — CID 95582724

IUPAC3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O3/c1-13(23-15-6-4-5-14(11-15)12-19)18(21)20-9-10-22-17-8-3-2-7-16(17)20/h4-6,11,13,16-17H,2-3,7-10H2,1H3/t13-,16-,17+/m0/s1
InChIKeyFZUPAIRFKLTQMK-RRQGHBQHSA-N
MW314.38 g/mol
LogP2.50
Rot. Bonds3

About 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

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 (PubChem CID 95582724) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID95582724
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22N2O3/c1-13(23-15-6-4-5-14(11-15)12-19)18(21)20-9-10-22-17-8-3-2-7-16(17)20/h4-6,11,13,16-17H,2-3,7-10H2,1H3/t13-,16-,17+/m0/s1
InChIKeyFZUPAIRFKLTQMK-RRQGHBQHSA-N
XLogP2.50
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
CID 94199628
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxo-2-phenylpropanenitrile
CID 62877028
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563
4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 56796156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is FZUPAIRFKLTQMK-RRQGHBQHSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(23-15-6-4-5-14(11-15)12-19)18(21)20-9-10-22-17-8-3-2-7-16(17)20/h4-6,11,13,16-17H,2-3,7-10H2,1H3/t13-,16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 314.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95582724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).