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

C20H20N2O2 — CID 58464146

IUPAC6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCc1cccc(C#Cc2ccc(N3CCC(C)(C)OC3=O)nc2)c1
InChIInChI=1S/C20H20N2O2/c1-15-5-4-6-16(13-15)7-8-17-9-10-18(21-14-17)22-12-11-20(2,3)24-19(22)23/h4-6,9-10,13-14H,11-12H2,1-3H3
InChIKeyWGWLYPWXRZSIOO-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.92
Rot. Bonds1

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

6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one (PubChem CID 58464146) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one
PubChem CID58464146
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCc1cccc(C#Cc2ccc(N3CCC(C)(C)OC3=O)nc2)c1
InChIInChI=1S/C20H20N2O2/c1-15-5-4-6-16(13-15)7-8-17-9-10-18(21-14-17)22-12-11-20(2,3)24-19(22)23/h4-6,9-10,13-14H,11-12H2,1-3H3
InChIKeyWGWLYPWXRZSIOO-UHFFFAOYSA-N
XLogP3.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.92
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 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one?
The IUPAC name of 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one (CID 58464146) is 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one is Cc1cccc(C#Cc2ccc(N3CCC(C)(C)OC3=O)nc2)c1.
What is the InChIKey of 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one?
The InChIKey is WGWLYPWXRZSIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-15-5-4-6-16(13-15)7-8-17-9-10-18(21-14-17)22-12-11-20(2,3)24-19(22)23/h4-6,9-10,13-14H,11-12H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one?
6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[5-[2-(3-methylphenyl)ethynyl]-2-pyridinyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58464146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).