3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C24H27NO3 — CID 87184778

IUPAC3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC#Cc1ccc([C@H](C)N2CCC(CC(C)(C)O)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C24H27NO3/c1-5-19-11-13-20(14-12-19)18(2)25-16-15-24(28-22(25)26,17-23(3,4)27)21-9-7-6-8-10-21/h1,6-14,18,27H,15-17H2,2-4H3/t18-,24?/m0/s1
InChIKeyUCEZAPCNLJYKDX-VEXWJQHLSA-N
MW377.48 g/mol
LogP4.63
Rot. Bonds5

About 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 87184778) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID87184778
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC#Cc1ccc([C@H](C)N2CCC(CC(C)(C)O)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C24H27NO3/c1-5-19-11-13-20(14-12-19)18(2)25-16-15-24(28-22(25)26,17-23(3,4)27)21-9-7-6-8-10-21/h1,6-14,18,27H,15-17H2,2-4H3/t18-,24?/m0/s1
InChIKeyUCEZAPCNLJYKDX-VEXWJQHLSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 87184778) is 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C#Cc1ccc([C@H](C)N2CCC(CC(C)(C)O)(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is UCEZAPCNLJYKDX-VEXWJQHLSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-19-11-13-20(14-12-19)18(2)25-16-15-24(28-22(25)26,17-23(3,4)27)21-9-7-6-8-10-21/h1,6-14,18,27H,15-17H2,2-4H3/t18-,24?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 377.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 87184778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).