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

C27H22FN5O5 — CID 178100927

IUPAC6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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(-c5ccccc5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H22FN5O5/c28-22-16(15-6-2-1-3-7-15)8-4-9-17(22)24-30-21(38-31-24)14-32-13-5-10-18-23(32)27(37)33(26(18)36)19-11-12-20(34)29-25(19)35/h1-4,6-9,19H,5,10-14H2,(H,29,34,35)
InChIKeyITDVLXMBDKCZEG-UHFFFAOYSA-N
MW515.50 g/mol
LogP2.57
Rot. Bonds5

About 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 178100927) has the molecular formula C27H22FN5O5 and a molecular weight of 515.50 g/mol. Its IUPAC name is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID178100927
Molecular FormulaC27H22FN5O5
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC Name6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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(-c5ccccc5)c4F)no2)CCC3)C(=O)N1
InChIInChI=1S/C27H22FN5O5/c28-22-16(15-6-2-1-3-7-15)8-4-9-17(22)24-30-21(38-31-24)14-32-13-5-10-18-23(32)27(37)33(26(18)36)19-11-12-20(34)29-25(19)35/h1-4,6-9,19H,5,10-14H2,(H,29,34,35)
InChIKeyITDVLXMBDKCZEG-UHFFFAOYSA-N
XLogP2.57
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 52.57
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-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione (CID 178100927) is 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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-phenylphenyl)-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-phenylphenyl)-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(-c5ccccc5)c4F)no2)CCC3)C(=O)N1.
What is the InChIKey of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is ITDVLXMBDKCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O5/c28-22-16(15-6-2-1-3-7-15)8-4-9-17(22)24-30-21(38-31-24)14-32-13-5-10-18-23(32)27(37)33(26(18)36)19-11-12-20(34)29-25(19)35/h1-4,6-9,19H,5,10-14H2,(H,29,34,35).
What are the key properties of 6-(2,6-dioxopiperidin-3-yl)-1-[[3-(2-fluoro-3-phenylphenyl)-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-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 515.50 g/mol, XLogP of 2.57, 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-phenylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 178100927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).