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

C25H23F2NO2S — CID 58109560

IUPAC(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CC[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25-/m0/s1
InChIKeyLVNCTJXFLIVHHV-GKVSMKOHSA-N
MW439.53 g/mol
LogP7.07
Rot. Bonds6

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

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109560) has the molecular formula C25H23F2NO2S and a molecular weight of 439.53 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109560
Molecular FormulaC25H23F2NO2S
Molecular Weight439.53 g/mol
Exact Mass439.14
IUPAC Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESC=CC[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25-/m0/s1
InChIKeyLVNCTJXFLIVHHV-GKVSMKOHSA-N
XLogP7.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109560) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is C=CC[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is LVNCTJXFLIVHHV-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H23F2NO2S/c1-3-12-25(23-5-4-15-31-23)13-14-28(24(29)30-25)17(2)18-6-8-19(9-7-18)21-11-10-20(26)16-22(21)27/h3-11,15-17H,1,12-14H2,2H3/t17-,25-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 439.53 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).