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

C26H27FN2O3 — CID 58109215

IUPAC(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H27FN2O3/c1-19(20-6-8-21(9-7-20)24-5-2-3-16-28-24)29-17-15-26(14-4-18-30,32-25(29)31)22-10-12-23(27)13-11-22/h2-3,5-13,16,19,30H,4,14-15,17-18H2,1H3/t19-,26+/m0/s1
InChIKeyUESBXUCKTPVOJE-AFMDSPMNSA-N
MW434.51 g/mol
LogP5.46
Rot. Bonds7

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

(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109215) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID58109215
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H27FN2O3/c1-19(20-6-8-21(9-7-20)24-5-2-3-16-28-24)29-17-15-26(14-4-18-30,32-25(29)31)22-10-12-23(27)13-11-22/h2-3,5-13,16,19,30H,4,14-15,17-18H2,1H3/t19-,26+/m0/s1
InChIKeyUESBXUCKTPVOJE-AFMDSPMNSA-N
XLogP5.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 58109215) is (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is UESBXUCKTPVOJE-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-19(20-6-8-21(9-7-20)24-5-2-3-16-28-24)29-17-15-26(14-4-18-30,32-25(29)31)22-10-12-23(27)13-11-22/h2-3,5-13,16,19,30H,4,14-15,17-18H2,1H3/t19-,26+/m0/s1.
What are the key properties of (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one?
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 434.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).