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

C27H23F2N3O4 — CID 177241097

IUPAC3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4nc(CC5CC(F)(F)C5)oc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H23F2N3O4/c28-27(29)12-15(13-27)10-22-31-23(24(36-22)16-4-2-1-3-5-16)17-6-7-19-18(11-17)14-32(26(19)35)20-8-9-21(33)30-25(20)34/h1-7,11,15,20H,8-10,12-14H2,(H,30,33,34)
InChIKeyGSPHGDMIKISUOF-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.36
Rot. Bonds5

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

3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241097) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241097
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4nc(CC5CC(F)(F)C5)oc4-c4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H23F2N3O4/c28-27(29)12-15(13-27)10-22-31-23(24(36-22)16-4-2-1-3-5-16)17-6-7-19-18(11-17)14-32(26(19)35)20-8-9-21(33)30-25(20)34/h1-7,11,15,20H,8-10,12-14H2,(H,30,33,34)
InChIKeyGSPHGDMIKISUOF-UHFFFAOYSA-N
XLogP4.36
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.36
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-(oxetan-3-ylmethyl)-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241492
3-[6-(2-cyclopropyl-5-phenyl-1,3-oxazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075390
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-[4-(cyclopropylmethyl)-1-phenylimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241483
3-[3-oxo-6-(4-phenyl-1,3-oxazol-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075164
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
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-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[2-(oxan-4-yl)-5-phenyl-1,3-thiazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241548
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nc(CC5CC(F)(F)C5)oc4-c4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GSPHGDMIKISUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c28-27(29)12-15(13-27)10-22-31-23(24(36-22)16-4-2-1-3-5-16)17-6-7-19-18(11-17)14-32(26(19)35)20-8-9-21(33)30-25(20)34/h1-7,11,15,20H,8-10,12-14H2,(H,30,33,34).
What are the key properties of 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[(3,3-difluorocyclobutyl)methyl]-5-phenyl-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).