3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one

C24H23F2NO3S — CID 58109682

IUPAC3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCO)(c2cccs2)OC1=O
InChIInChI=1S/C24H23F2NO3S/c1-16(17-4-6-18(7-5-17)20-9-8-19(25)15-21(20)26)27-12-10-24(11-13-28,30-23(27)29)22-3-2-14-31-22/h2-9,14-16,28H,10-13H2,1H3/t16-,24?/m0/s1
InChIKeyPUCNQCMCYLVVQG-FXIRQEPWSA-N
MW443.52 g/mol
LogP5.87
Rot. Bonds6

About 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109682) has the molecular formula C24H23F2NO3S and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109682
Molecular FormulaC24H23F2NO3S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCO)(c2cccs2)OC1=O
InChIInChI=1S/C24H23F2NO3S/c1-16(17-4-6-18(7-5-17)20-9-8-19(25)15-21(20)26)27-12-10-24(11-13-28,30-23(27)29)22-3-2-14-31-22/h2-9,14-16,28H,10-13H2,1H3/t16-,24?/m0/s1
InChIKeyPUCNQCMCYLVVQG-FXIRQEPWSA-N
XLogP5.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109682) is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCO)(c2cccs2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is PUCNQCMCYLVVQG-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H23F2NO3S/c1-16(17-4-6-18(7-5-17)20-9-8-19(25)15-21(20)26)27-12-10-24(11-13-28,30-23(27)29)22-3-2-14-31-22/h2-9,14-16,28H,10-13H2,1H3/t16-,24?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 443.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).