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

C22H22FN3O3 — CID 58109619

IUPAC3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(C#N)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H22FN3O3/c1-15(17-4-2-16(14-24)3-5-17)26-13-12-22(29-21(26)28,11-10-20(25)27)18-6-8-19(23)9-7-18/h2-9,15H,10-13H2,1H3,(H2,25,27)/t15-,22+/m0/s1
InChIKeyWDMFVXWFLIPFGR-OYHNWAKOSA-N
MW395.43 g/mol
LogP3.76
Rot. Bonds6

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

3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 58109619) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID58109619
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(C#N)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C22H22FN3O3/c1-15(17-4-2-16(14-24)3-5-17)26-13-12-22(29-21(26)28,11-10-20(25)27)18-6-8-19(23)9-7-18/h2-9,15H,10-13H2,1H3,(H2,25,27)/t15-,22+/m0/s1
InChIKeyWDMFVXWFLIPFGR-OYHNWAKOSA-N
XLogP3.76
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 58109619) is 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(C#N)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is WDMFVXWFLIPFGR-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15(17-4-2-16(14-24)3-5-17)26-13-12-22(29-21(26)28,11-10-20(25)27)18-6-8-19(23)9-7-18/h2-9,15H,10-13H2,1H3,(H2,25,27)/t15-,22+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide has a molecular weight of 395.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 58109619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).