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

C25H23F2NO3 — CID 25182553

IUPAC3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C25H23F2NO3/c26-20-10-11-22(23(27)17-20)18-6-4-9-21(16-18)28-14-13-25(12-5-15-29,31-24(28)30)19-7-2-1-3-8-19/h1-4,6-11,16-17,29H,5,12-15H2
InChIKeyTYQJYQYIJIVXSP-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.65
Rot. Bonds6

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

3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 25182553) has the molecular formula C25H23F2NO3 and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID25182553
Molecular FormulaC25H23F2NO3
Molecular Weight423.46 g/mol
Exact Mass423.16
IUPAC Name3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C25H23F2NO3/c26-20-10-11-22(23(27)17-20)18-6-4-9-21(16-18)28-14-13-25(12-5-15-29,31-24(28)30)19-7-2-1-3-8-19/h1-4,6-11,16-17,29H,5,12-15H2
InChIKeyTYQJYQYIJIVXSP-UHFFFAOYSA-N
XLogP5.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 25182553) is 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is O=C1OC(CCCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is TYQJYQYIJIVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO3/c26-20-10-11-22(23(27)17-20)18-6-4-9-21(16-18)28-14-13-25(12-5-15-29,31-24(28)30)19-7-2-1-3-8-19/h1-4,6-11,16-17,29H,5,12-15H2.
What are the key properties of 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 423.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)phenyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 25182553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).