3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one

C20H19FN2O3 — CID 58464121

IUPAC3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCOC1CN(c2ccc(C#Cc3cccc(F)c3)cn2)C(=O)OC1(C)C
InChIInChI=1S/C20H19FN2O3/c1-20(2)17(25-3)13-23(19(24)26-20)18-10-9-15(12-22-18)8-7-14-5-4-6-16(21)11-14/h4-6,9-12,17H,13H2,1-3H3
InChIKeyRORTXKIKOLHPKX-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.37
Rot. Bonds2

About 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one

3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 58464121) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID58464121
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCOC1CN(c2ccc(C#Cc3cccc(F)c3)cn2)C(=O)OC1(C)C
InChIInChI=1S/C20H19FN2O3/c1-20(2)17(25-3)13-23(19(24)26-20)18-10-9-15(12-22-18)8-7-14-5-4-6-16(21)11-14/h4-6,9-12,17H,13H2,1-3H3
InChIKeyRORTXKIKOLHPKX-UHFFFAOYSA-N
XLogP3.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one (CID 58464121) is 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one is COC1CN(c2ccc(C#Cc3cccc(F)c3)cn2)C(=O)OC1(C)C.
What is the InChIKey of 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is RORTXKIKOLHPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-20(2)17(25-3)13-23(19(24)26-20)18-10-9-15(12-22-18)8-7-14-5-4-6-16(21)11-14/h4-6,9-12,17H,13H2,1-3H3.
What are the key properties of 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one?
3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 354.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58464121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).