6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

C27H21F2N5O5 — CID 178100973

IUPAC6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccc(F)cc5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H21F2N5O5/c28-15-8-6-14(7-9-15)16-3-1-4-17(22(16)29)24-31-21(39-32-24)13-33-12-2-5-18-23(33)27(38)34(26(18)37)19-10-11-20(35)30-25(19)36/h1,3-4,6-9,19H,2,5,10-13H2,(H,30,35,36)
InChIKeyVFXWCXHOJZTDHE-UHFFFAOYSA-N
MW533.49 g/mol
LogP2.71
Rot. Bonds5

About 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione

6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100973) has the molecular formula C27H21F2N5O5 and a molecular weight of 533.49 g/mol. Its IUPAC name is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID178100973
Molecular FormulaC27H21F2N5O5
Molecular Weight533.49 g/mol
Exact Mass533.15
IUPAC Name6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccc(F)cc5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H21F2N5O5/c28-15-8-6-14(7-9-15)16-3-1-4-17(22(16)29)24-31-21(39-32-24)13-33-12-2-5-18-23(33)27(38)34(26(18)37)19-10-11-20(35)30-25(19)36/h1,3-4,6-9,19H,2,5,10-13H2,(H,30,35,36)
InChIKeyVFXWCXHOJZTDHE-UHFFFAOYSA-N
XLogP2.71
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100973) is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccc(F)cc5)c4F)no2)CCC3)C(=O)N1.
What is the InChIKey of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is VFXWCXHOJZTDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O5/c28-15-8-6-14(7-9-15)16-3-1-4-17(22(16)29)24-31-21(39-32-24)13-33-12-2-5-18-23(33)27(38)34(26(18)37)19-10-11-20(35)30-25(19)36/h1,3-4,6-9,19H,2,5,10-13H2,(H,30,35,36).
What are the key properties of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 533.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dioxopiperidin-3-yl)-1-[[3-[2-fluoro-3-(4-fluorophenyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).