3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid

C27H25F2NO4 — CID 58109185

IUPAC3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H25F2NO4/c1-18(19-7-9-20(10-8-19)23-12-11-22(28)17-24(23)29)30-16-15-27(34-26(30)33,14-13-25(31)32)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,31,32)/t18-,27+/m0/s1
InChIKeyQEPTUIOVVVRLSW-XRHLQHRESA-N
MW465.50 g/mol
LogP6.30
Rot. Bonds7

About 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid

3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 58109185) has the molecular formula C27H25F2NO4 and a molecular weight of 465.50 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
PubChem CID58109185
Molecular FormulaC27H25F2NO4
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H25F2NO4/c1-18(19-7-9-20(10-8-19)23-12-11-22(28)17-24(23)29)30-16-15-27(34-26(30)33,14-13-25(31)32)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,31,32)/t18-,27+/m0/s1
InChIKeyQEPTUIOVVVRLSW-XRHLQHRESA-N
XLogP6.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.30
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-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?
The IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid (CID 58109185) is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(=O)O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?
The InChIKey is QEPTUIOVVVRLSW-XRHLQHRESA-N. The full InChI is InChI=1S/C27H25F2NO4/c1-18(19-7-9-20(10-8-19)23-12-11-22(28)17-24(23)29)30-16-15-27(34-26(30)33,14-13-25(31)32)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,31,32)/t18-,27+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 465.50 g/mol, XLogP of 6.30, 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-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 58109185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).