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

C18H16FN3O2 — CID 58464059

IUPAC3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1
InChIInChI=1S/C18H16FN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3
InChIKeyNMICMKPQYWAFKS-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.14
Rot. Bonds1

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

3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 58464059) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
PubChem CID58464059
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)CCN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1
InChIInChI=1S/C18H16FN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3
InChIKeyNMICMKPQYWAFKS-UHFFFAOYSA-N
XLogP3.14
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
[1-(5-Fluoro-2-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487906
Methyl 2-pyridin-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3234757
3-(3-Fluoro-5-(phenylethynyl)pyridin-2-yl)-5,5-dimethyloxazolidin-2-one
CID 53493104
5,5-Dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
3-[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 53493232
6-[5-(2-Phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 53493233
7-[5-(2-Phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 53493355
5,5-Dimethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493357
3-[5-(2-Phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 53493358
4,5,5-Trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493359

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 58464059) is 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is CC1(C)CCN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1.
What is the InChIKey of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is NMICMKPQYWAFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-18(2)7-8-22(17(23)24-18)16-6-5-13(11-21-16)3-4-14-9-15(19)12-20-10-14/h5-6,9-12H,7-8H2,1-2H3.
What are the key properties of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one?
3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 325.34 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58464059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).