3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile

C23H24BrFN2O2 — CID 59635655

IUPAC3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C23H24BrFN2O2/c1-16(17-4-8-19(24)9-5-17)27-13-12-23(29-21(27)28,14-22(2,3)15-26)18-6-10-20(25)11-7-18/h4-11,16H,12-14H2,1-3H3/t16-,23-/m0/s1
InChIKeyHHZCHFPXOMLTJW-HJPURHCSSA-N
MW459.36 g/mol
LogP6.33
Rot. Bonds5

About 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile (PubChem CID 59635655) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
PubChem CID59635655
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C23H24BrFN2O2/c1-16(17-4-8-19(24)9-5-17)27-13-12-23(29-21(27)28,14-22(2,3)15-26)18-6-10-20(25)11-7-18/h4-11,16H,12-14H2,1-3H3/t16-,23-/m0/s1
InChIKeyHHZCHFPXOMLTJW-HJPURHCSSA-N
XLogP6.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile (CID 59635655) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
The InChIKey is HHZCHFPXOMLTJW-HJPURHCSSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c1-16(17-4-8-19(24)9-5-17)27-13-12-23(29-21(27)28,14-22(2,3)15-26)18-6-10-20(25)11-7-18/h4-11,16H,12-14H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile?
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile has a molecular weight of 459.36 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 59635655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).