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

C25H26FNO3S — CID 58109603

IUPAC(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESCC(O)C[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H26FNO3S/c1-17(28)16-25(23-4-3-15-31-23)13-14-27(24(29)30-25)18(2)19-5-7-20(8-6-19)21-9-11-22(26)12-10-21/h3-12,15,17-18,28H,13-14,16H2,1-2H3/t17?,18-,25+/m0/s1
InChIKeyLKYJOEKXRISBQL-LAKAEDQISA-N
MW439.55 g/mol
LogP6.12
Rot. Bonds6

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

(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (PubChem CID 58109603) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
PubChem CID58109603
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
SMILESCC(O)C[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C25H26FNO3S/c1-17(28)16-25(23-4-3-15-31-23)13-14-27(24(29)30-25)18(2)19-5-7-20(8-6-19)21-9-11-22(26)12-10-21/h3-12,15,17-18,28H,13-14,16H2,1-2H3/t17?,18-,25+/m0/s1
InChIKeyLKYJOEKXRISBQL-LAKAEDQISA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one (CID 58109603) is (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is CC(O)C[C@@]1(c2cccs2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
The InChIKey is LKYJOEKXRISBQL-LAKAEDQISA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-17(28)16-25(23-4-3-15-31-23)13-14-27(24(29)30-25)18(2)19-5-7-20(8-6-19)21-9-11-22(26)12-10-21/h3-12,15,17-18,28H,13-14,16H2,1-2H3/t17?,18-,25+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one has a molecular weight of 439.55 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).