5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

C19H18N2O2 — CID 53494446

IUPAC5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C19H18N2O2/c1-19(2)13-21(18(22)23-14-19)17-11-10-16(12-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-12H,13-14H2,1-2H3
InChIKeyPIHMCLNCOGXHBT-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.46
Rot. Bonds1

About 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (PubChem CID 53494446) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
PubChem CID53494446
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C19H18N2O2/c1-19(2)13-21(18(22)23-14-19)17-11-10-16(12-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-12H,13-14H2,1-2H3
InChIKeyPIHMCLNCOGXHBT-UHFFFAOYSA-N
XLogP3.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.46
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 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The IUPAC name of 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (CID 53494446) is 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The canonical SMILES for 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is CC1(C)COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1.
What is the InChIKey of 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The InChIKey is PIHMCLNCOGXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(2)13-21(18(22)23-14-19)17-11-10-16(12-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-12H,13-14H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one has a molecular weight of 306.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 53494446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).