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

C21H22ClFN2O3 — CID 58109370

IUPAC3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H22ClFN2O3/c1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H2,24,26)/t14-,21+/m0/s1
InChIKeyGSNPTSMQCZFHTE-LHSJRXKWSA-N
MW404.87 g/mol
LogP4.54
Rot. Bonds6

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

3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 58109370) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID58109370
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H22ClFN2O3/c1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H2,24,26)/t14-,21+/m0/s1
InChIKeyGSNPTSMQCZFHTE-LHSJRXKWSA-N
XLogP4.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US8592410, Comparator 7
CID 53473394
2-((S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)acetamide
CID 53473234
3-((R)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)-N-methylpropanamide
CID 53473395
3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 58109207
3-[(6R)-6-(4-fluorophenyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 58109407
3-((R)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)propanamide
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3-[(6R)-3-[(1S)-1-(4-cyanophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
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3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazinan-6-yl]propanamide
CID 58109685
3-((R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-2-oxo-6-phenyl-1,3-oxazinan-6-yl)propanamide
CID 59635802
Benzyl 2-(4-chlorophenyl)-4-oxopiperidine-1-carboxylate
CID 59342393
3-((R)-3-((S)-3,3-dimethylbutan-2-yl)-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl)propanamide
CID 42642286
(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
CID 42642467

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 58109370) is 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is GSNPTSMQCZFHTE-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-14(15-2-6-17(22)7-3-15)25-13-12-21(28-20(25)27,11-10-19(24)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H2,24,26)/t14-,21+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide has a molecular weight of 404.87 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 58109370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).