3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C28H32FN2O4- — CID 163437798

IUPAC3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC1=CC(c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)=CC(C)N1[O-]
InChIInChI=1S/C28H32FN2O4/c1-19-17-24(18-20(2)31(19)34)23-7-5-22(6-8-23)21(3)30-15-14-28(13-4-16-32,35-27(30)33)25-9-11-26(29)12-10-25/h5-12,17-19,21,32H,4,13-16H2,1-3H3/q-1
InChIKeyJAMMGSMKGSEAOY-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.89
Rot. Bonds7

About 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 163437798) has the molecular formula C28H32FN2O4- and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID163437798
Molecular FormulaC28H32FN2O4-
Molecular Weight479.57 g/mol
Exact Mass479.24
IUPAC Name3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC1=CC(c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)=CC(C)N1[O-]
InChIInChI=1S/C28H32FN2O4/c1-19-17-24(18-20(2)31(19)34)23-7-5-22(6-8-23)21(3)30-15-14-28(13-4-16-32,35-27(30)33)25-9-11-26(29)12-10-25/h5-12,17-19,21,32H,4,13-16H2,1-3H3/q-1
InChIKeyJAMMGSMKGSEAOY-UHFFFAOYSA-N
XLogP5.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-cyclopropylphenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 91440812
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
3-[(1S)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 66858087
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 59635635
(6R)-3-[(1S)-1-[4-(2,6-dimethyl-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109433
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 58109474
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857913
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]-1,3-oxazinan-2-one
CID 66857890
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 90905823
(6R)-3-[(1S)-1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-(4-methylphenyl)-1,3-oxazinan-2-one
CID 71032923
(6S)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 58109213

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 163437798) is 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is CC1=CC(c2ccc(C(C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)=CC(C)N1[O-].
What is the InChIKey of 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is JAMMGSMKGSEAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN2O4/c1-19-17-24(18-20(2)31(19)34)23-7-5-22(6-8-23)21(3)30-15-14-28(13-4-16-32,35-27(30)33)25-9-11-26(29)12-10-25/h5-12,17-19,21,32H,4,13-16H2,1-3H3/q-1.
What are the key properties of 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 479.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,6-dimethyl-1-oxido-2H-pyridin-4-yl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 163437798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).