3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one

C19H16F2N2O2 — CID 53494573

IUPAC3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1
InChIInChI=1S/C19H16F2N2O2/c1-19(2)9-10-23(18(24)25-19)17-8-6-14(12-22-17)4-3-13-5-7-15(20)16(21)11-13/h5-8,11-12H,9-10H2,1-2H3
InChIKeyPIMKOAXNBYUHBS-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.88
Rot. Bonds1

About 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one

3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 53494573) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID53494573
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1
InChIInChI=1S/C19H16F2N2O2/c1-19(2)9-10-23(18(24)25-19)17-8-6-14(12-22-17)4-3-13-5-7-15(20)16(21)11-13/h5-8,11-12H,9-10H2,1-2H3
InChIKeyPIMKOAXNBYUHBS-UHFFFAOYSA-N
XLogP3.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 53494573) is 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is CC1(C)CCN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1.
What is the InChIKey of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is PIMKOAXNBYUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-19(2)9-10-23(18(24)25-19)17-8-6-14(12-22-17)4-3-13-5-7-15(20)16(21)11-13/h5-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 342.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 53494573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).