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

C22H22BrFN2O2 — CID 66735767

IUPAC3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
SMILESCC(C#N)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C22H22BrFN2O2/c1-15(14-25)13-22(18-5-9-20(24)10-6-18)11-12-26(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16H,11-13H2,1-2H3/t15?,16-,22?/m0/s1
InChIKeyQDUSEPVHLFITRY-BXFSZVDSSA-N
MW445.33 g/mol
LogP5.94
Rot. Bonds5

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

3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile (PubChem CID 66735767) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
PubChem CID66735767
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
SMILESCC(C#N)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C22H22BrFN2O2/c1-15(14-25)13-22(18-5-9-20(24)10-6-18)11-12-26(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16H,11-13H2,1-2H3/t15?,16-,22?/m0/s1
InChIKeyQDUSEPVHLFITRY-BXFSZVDSSA-N
XLogP5.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile (CID 66735767) is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile is CC(C#N)CC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile?
The InChIKey is QDUSEPVHLFITRY-BXFSZVDSSA-N. The full InChI is InChI=1S/C22H22BrFN2O2/c1-15(14-25)13-22(18-5-9-20(24)10-6-18)11-12-26(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16H,11-13H2,1-2H3/t15?,16-,22?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile?
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile has a molecular weight of 445.33 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 66735767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).