6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

C25H26FN3O3 — CID 66857913

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cnccn2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C25H26FN3O3/c1-18(19-3-5-20(6-4-19)23-17-27-13-14-28-23)29-15-12-25(11-2-16-30,32-24(29)31)21-7-9-22(26)10-8-21/h3-10,13-14,17-18,30H,2,11-12,15-16H2,1H3/t18-,25?/m0/s1
InChIKeyUKQDIECVLGDRNQ-CPFIQGLUSA-N
MW435.50 g/mol
LogP4.85
Rot. Bonds7

About 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 66857913) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID66857913
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cnccn2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C25H26FN3O3/c1-18(19-3-5-20(6-4-19)23-17-27-13-14-28-23)29-15-12-25(11-2-16-30,32-24(29)31)21-7-9-22(26)10-8-21/h3-10,13-14,17-18,30H,2,11-12,15-16H2,1H3/t18-,25?/m0/s1
InChIKeyUKQDIECVLGDRNQ-CPFIQGLUSA-N
XLogP4.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-((S)-1-(4-(5-fluoropyridin-2-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44625911
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(5-methylpyrazin-2-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109236
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109251
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinonitrile
CID 58109371
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
(6R)-3-[(1S)-1-[4-(5-fluoro-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58485289
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58485355
(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109398
(R)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109712
(S)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109729
1-[3-[3-[4-(Hydroxymethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110254829
Benzyl 4-[[(4-fluorophenyl)-(3-methyl-2-pyridinyl)methyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 172437820

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 66857913) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2cnccn2)cc1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is UKQDIECVLGDRNQ-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-18(19-3-5-20(6-4-19)23-17-27-13-14-28-23)29-15-12-25(11-2-16-30,32-24(29)31)21-7-9-22(26)10-8-21/h3-10,13-14,17-18,30H,2,11-12,15-16H2,1H3/t18-,25?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 435.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyrazin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).