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

C20H20N2O2 — CID 123650612

IUPAC3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one
SMILESCCCC1COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H20N2O2/c1-2-6-18-14-22(20(23)24-15-18)19-12-11-17(13-21-19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,2,6,14-15H2,1H3
InChIKeyXQZYORMJYOSLDZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.85
Rot. Bonds3

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

3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one (PubChem CID 123650612) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one
PubChem CID123650612
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one
SMILESCCCC1COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H20N2O2/c1-2-6-18-14-22(20(23)24-15-18)19-12-11-17(13-21-19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,2,6,14-15H2,1H3
InChIKeyXQZYORMJYOSLDZ-UHFFFAOYSA-N
XLogP3.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one with MolForge

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Related Compounds

(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67437322
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
4,5-diethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 123142459
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
2-[5-(2-phenylethynyl)-2-pyridinyl]-1,7,8,8a-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 163599718
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464044
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464032
(3aR,6aS)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 58464137
5-(2-aminoethyl)-3-(2-bromophenyl)-1,3-oxazinan-2-one
CID 117002429
4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
CID 162124787
N-[5-(2-phenylethynyl)-2-pyridinyl]butanamide
CID 71548245

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one (CID 123650612) is 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one is CCCC1COC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1.
What is the InChIKey of 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one?
The InChIKey is XQZYORMJYOSLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-6-18-14-22(20(23)24-15-18)19-12-11-17(13-21-19)10-9-16-7-4-3-5-8-16/h3-5,7-8,11-13,18H,2,6,14-15H2,1H3.
What are the key properties of 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one?
3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one is sourced from PubChem (CID 123650612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).