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

C21H22ClFN2O3 — CID 66857616

IUPAC3-[(6S)-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-QKKBWIMNSA-N
MW404.87 g/mol
LogP4.54
Rot. Bonds6

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

3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (PubChem CID 66857616) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
PubChem CID66857616
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name3-[(6S)-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-QKKBWIMNSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide (CID 66857616) is 3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6S)-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-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
The InChIKey is GSNPTSMQCZFHTE-QKKBWIMNSA-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-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide?
3-[(6S)-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-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 66857616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).