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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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).