(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

C19H18N2O3 — CID 67437322

IUPAC(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)OC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1O
InChIInChI=1S/C19H18N2O3/c1-19(2)16(22)13-21(18(23)24-19)17-11-10-15(12-20-17)9-8-14-6-4-3-5-7-14/h3-7,10-12,16,22H,13H2,1-2H3/t16-/m0/s1
InChIKeyDCYFLSDRPJLIEY-INIZCTEOSA-N
MW322.36 g/mol
LogP2.58
Rot. Bonds1

About (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one

(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (PubChem CID 67437322) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
PubChem CID67437322
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
SMILESCC1(C)OC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1O
InChIInChI=1S/C19H18N2O3/c1-19(2)16(22)13-21(18(23)24-19)17-11-10-15(12-20-17)9-8-14-6-4-3-5-7-14/h3-7,10-12,16,22H,13H2,1-2H3/t16-/m0/s1
InChIKeyDCYFLSDRPJLIEY-INIZCTEOSA-N
XLogP2.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
3-[5-(2-phenylethynyl)-2-pyridinyl]-5-propyl-1,3-oxazinan-2-one
CID 123650612
(5S)-5-(2,2-dimethyl-1,1-diphenylpropoxy)-6,6-dimethyl-3-[5-(2-trimethylsilylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67436235
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
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
4,5-diethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 123142459
2-[5-(2-phenylethynyl)-2-pyridinyl]-1,7,8,8a-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 163599718
5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
CID 149195244
3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
1-[5-(2-phenylethynyl)-2-pyridinyl]-3-propan-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464044
2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
CID 152538841

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The IUPAC name of (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one (CID 67437322) is (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The canonical SMILES for (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is CC1(C)OC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C[C@@H]1O.
What is the InChIKey of (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
The InChIKey is DCYFLSDRPJLIEY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-19(2)16(22)13-21(18(23)24-19)17-11-10-15(12-20-17)9-8-14-6-4-3-5-7-14/h3-7,10-12,16,22H,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one?
(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one has a molecular weight of 322.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 67437322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).