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

C27H27FN2O3 — CID 59635802

IUPAC3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27FN2O3/c1-19(20-7-9-21(10-8-20)22-11-13-24(28)14-12-22)30-18-17-27(33-26(30)32,16-15-25(29)31)23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H2,29,31)/t19-,27+/m0/s1
InChIKeyIEUDNQIKLSMAIA-UZTOHYMASA-N
MW446.52 g/mol
LogP5.56
Rot. Bonds7

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

3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide (PubChem CID 59635802) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
PubChem CID59635802
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H27FN2O3/c1-19(20-7-9-21(10-8-20)22-11-13-24(28)14-12-22)30-18-17-27(33-26(30)32,16-15-25(29)31)23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H2,29,31)/t19-,27+/m0/s1
InChIKeyIEUDNQIKLSMAIA-UZTOHYMASA-N
XLogP5.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide (CID 59635802) is 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The InChIKey is IEUDNQIKLSMAIA-UZTOHYMASA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-19(20-7-9-21(10-8-20)22-11-13-24(28)14-12-22)30-18-17-27(33-26(30)32,16-15-25(29)31)23-5-3-2-4-6-23/h2-14,19H,15-18H2,1H3,(H2,29,31)/t19-,27+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide has a molecular weight of 446.52 g/mol, XLogP of 5.56, 7 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-(4-fluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 59635802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).