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

C20H20BrFN2O2 — CID 58109247

IUPAC3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cn2)C(=O)O1
InChIInChI=1S/C20H20BrFN2O2/c1-3-10-20(15-4-7-17(22)8-5-15)11-12-24(19(25)26-20)14(2)18-9-6-16(21)13-23-18/h3-9,13-14H,1,10-12H2,2H3/t14-,20?/m0/s1
InChIKeyRYFXSRTUGLDKNY-PVCZSOGJSA-N
MW419.29 g/mol
LogP5.36
Rot. Bonds5

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

3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 58109247) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID58109247
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cn2)C(=O)O1
InChIInChI=1S/C20H20BrFN2O2/c1-3-10-20(15-4-7-17(22)8-5-15)11-12-24(19(25)26-20)14(2)18-9-6-16(21)13-23-18/h3-9,13-14H,1,10-12H2,2H3/t14-,20?/m0/s1
InChIKeyRYFXSRTUGLDKNY-PVCZSOGJSA-N
XLogP5.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.36
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-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one (CID 58109247) is 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Br)cn2)C(=O)O1.
What is the InChIKey of 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is RYFXSRTUGLDKNY-PVCZSOGJSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-3-10-20(15-4-7-17(22)8-5-15)11-12-24(19(25)26-20)14(2)18-9-6-16(21)13-23-18/h3-9,13-14H,1,10-12H2,2H3/t14-,20?/m0/s1.
What are the key properties of 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 419.29 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).