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

C25H25FN2O3 — CID 58109197

IUPAC(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C25H25FN2O3/c1-18(19-4-6-20(7-5-19)21-3-2-14-27-17-21)28-15-12-25(13-16-29,31-24(28)30)22-8-10-23(26)11-9-22/h2-11,14,17-18,29H,12-13,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyZWTMCIUXORVJIZ-BVZFJXPGSA-N
MW420.48 g/mol
LogP5.07
Rot. Bonds6

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

(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 58109197) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID58109197
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C25H25FN2O3/c1-18(19-4-6-20(7-5-19)21-3-2-14-27-17-21)28-15-12-25(13-16-29,31-24(28)30)22-8-10-23(26)11-9-22/h2-11,14,17-18,29H,12-13,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyZWTMCIUXORVJIZ-BVZFJXPGSA-N
XLogP5.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 58109197) is (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is ZWTMCIUXORVJIZ-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-18(19-4-6-20(7-5-19)21-3-2-14-27-17-21)28-15-12-25(13-16-29,31-24(28)30)22-8-10-23(26)11-9-22/h2-11,14,17-18,29H,12-13,15-16H2,1H3/t18-,25-/m0/s1.
What are the key properties of (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one?
(6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 420.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).