3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

C26H23F3N2O2 — CID 58109531

IUPAC3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cn2)C(=O)O1
InChIInChI=1S/C26H23F3N2O2/c1-3-12-26(19-5-7-20(27)8-6-19)13-14-31(25(32)33-26)17(2)24-11-4-18(16-30-24)22-10-9-21(28)15-23(22)29/h3-11,15-17H,1,12-14H2,2H3
InChIKeyDKUJYRQZTDWATJ-UHFFFAOYSA-N
MW452.48 g/mol
LogP6.54
Rot. Bonds6

About 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one

3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109531) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109531
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cn2)C(=O)O1
InChIInChI=1S/C26H23F3N2O2/c1-3-12-26(19-5-7-20(27)8-6-19)13-14-31(25(32)33-26)17(2)24-11-4-18(16-30-24)22-10-9-21(28)15-23(22)29/h3-11,15-17H,1,12-14H2,2H3
InChIKeyDKUJYRQZTDWATJ-UHFFFAOYSA-N
XLogP6.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109531) is 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cn2)C(=O)O1.
What is the InChIKey of 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is DKUJYRQZTDWATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-3-12-26(19-5-7-20(27)8-6-19)13-14-31(25(32)33-26)17(2)24-11-4-18(16-30-24)22-10-9-21(28)15-23(22)29/h3-11,15-17H,1,12-14H2,2H3.
What are the key properties of 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 452.48 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).