3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

C22H17N3O4 — CID 171075864

IUPAC3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnoc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17N3O4/c26-19-9-8-18(21(27)24-19)25-12-15-10-14(6-7-16(15)22(25)28)17-11-23-29-20(17)13-4-2-1-3-5-13/h1-7,10-11,18H,8-9,12H2,(H,24,26,27)
InChIKeyVKVQNVFNGLJZGN-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.77
Rot. Bonds3

About 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075864) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075864
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnoc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17N3O4/c26-19-9-8-18(21(27)24-19)25-12-15-10-14(6-7-16(15)22(25)28)17-11-23-29-20(17)13-4-2-1-3-5-13/h1-7,10-11,18H,8-9,12H2,(H,24,26,27)
InChIKeyVKVQNVFNGLJZGN-UHFFFAOYSA-N
XLogP2.77
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-cyclopropyl-5-phenyl-1,3-oxazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075390
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
3-[6-[2-(oxetan-3-ylmethyl)-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241492
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[6-(1-cyclobutyl-4,5-diphenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240802
3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241097
3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075864) is 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cnoc4-c4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VKVQNVFNGLJZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-19-9-8-18(21(27)24-19)25-12-15-10-14(6-7-16(15)22(25)28)17-11-23-29-20(17)13-4-2-1-3-5-13/h1-7,10-11,18H,8-9,12H2,(H,24,26,27).
What are the key properties of 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).