3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene

C21H22BrFN2O2 — CID 143755694

IUPAC3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene
SMILESCC(c1ccc(Br)cc1)N1CCC(CCC#N)OC1=O.Fc1ccccc1
InChIInChI=1S/C15H17BrN2O2.C6H5F/c1-11(12-4-6-13(16)7-5-12)18-10-8-14(3-2-9-17)20-15(18)19;7-6-4-2-1-3-5-6/h4-7,11,14H,2-3,8,10H2,1H3;1-5H
InChIKeyUSJJSBVQRYFAJI-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.85
Rot. Bonds4

About 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene

3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene (PubChem CID 143755694) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene.

Molecular Properties

Compound Name3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene
PubChem CID143755694
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene
SMILESCC(c1ccc(Br)cc1)N1CCC(CCC#N)OC1=O.Fc1ccccc1
InChIInChI=1S/C15H17BrN2O2.C6H5F/c1-11(12-4-6-13(16)7-5-12)18-10-8-14(3-2-9-17)20-15(18)19;7-6-4-2-1-3-5-6/h4-7,11,14H,2-3,8,10H2,1H3;1-5H
InChIKeyUSJJSBVQRYFAJI-UHFFFAOYSA-N
XLogP5.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene?
The IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene (CID 143755694) is 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene.
What is the SMILES notation for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene?
The canonical SMILES for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene is CC(c1ccc(Br)cc1)N1CCC(CCC#N)OC1=O.Fc1ccccc1.
What is the InChIKey of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene?
The InChIKey is USJJSBVQRYFAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2.C6H5F/c1-11(12-4-6-13(16)7-5-12)18-10-8-14(3-2-9-17)20-15(18)19;7-6-4-2-1-3-5-6/h4-7,11,14H,2-3,8,10H2,1H3;1-5H.
What are the key properties of 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene?
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene has a molecular weight of 433.32 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene is sourced from PubChem (CID 143755694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).