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

C25H25F2NO3S — CID 58109150

IUPAC3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2cccs2)OC1=O
InChIInChI=1S/C25H25F2NO3S/c1-17(18-5-7-19(8-6-18)21-10-9-20(26)16-22(21)27)28-13-12-25(11-3-14-29,31-24(28)30)23-4-2-15-32-23/h2,4-10,15-17,29H,3,11-14H2,1H3/t17-,25?/m0/s1
InChIKeyJJSKRJVXTUERFL-LFUZPPSTSA-N
MW457.54 g/mol
LogP6.26
Rot. Bonds7

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

3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109150) has the molecular formula C25H25F2NO3S and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109150
Molecular FormulaC25H25F2NO3S
Molecular Weight457.54 g/mol
Exact Mass457.15
IUPAC Name3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2cccs2)OC1=O
InChIInChI=1S/C25H25F2NO3S/c1-17(18-5-7-19(8-6-18)21-10-9-20(26)16-22(21)27)28-13-12-25(11-3-14-29,31-24(28)30)23-4-2-15-32-23/h2,4-10,15-17,29H,3,11-14H2,1H3/t17-,25?/m0/s1
InChIKeyJJSKRJVXTUERFL-LFUZPPSTSA-N
XLogP6.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.26
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-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109150) is 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)(c2cccs2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is JJSKRJVXTUERFL-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H25F2NO3S/c1-17(18-5-7-19(8-6-18)21-10-9-20(26)16-22(21)27)28-13-12-25(11-3-14-29,31-24(28)30)23-4-2-15-32-23/h2,4-10,15-17,29H,3,11-14H2,1H3/t17-,25?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 457.54 g/mol, XLogP of 6.26, 7 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-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).