(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'}

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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).