2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C31H34FN5O7S — CID 175480921

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 175480921) has the molecular formula C31H34FN5O7S and a molecular weight of 639.71 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 175480921
• Molecular Formula: C31H34FN5O7S
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CS(=O)(=O)c1ccc(N2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)c2c1[C@H](O)C(F)C2
• InChI: InChI=1S/C31H34FN5O7S/c1-45(43,44)25-6-4-23(21-13-22(32)28(39)27(21)25)36-15-17(16-36)14-34-8-10-35(11-9-34)18-2-3-19-20(12-18)31(42)37(30(19)41)24-5-7-26(38)33-29(24)40/h2-4,6,12,17,22,24,28,39H,5,7-11,13-16H2,1H3,(H,33,38,40)/t22?,24?,28-/m1/s1
• InChIKey: ATAKAOGIEUMJDZ-GWPCVRSZSA-N
• XLogP: 0.68
• TPSA: 147.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 175480921) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(N2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)c2c1[C@H](O)C(F)C2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is ATAKAOGIEUMJDZ-GWPCVRSZSA-N. The full InChI is InChI=1S/C31H34FN5O7S/c1-45(43,44)25-6-4-23(21-13-22(32)28(39)27(21)25)36-15-17(16-36)14-34-8-10-35(11-9-34)18-2-3-19-20(12-18)31(42)37(30(19)41)24-5-7-26(38)33-29(24)40/h2-4,6,12,17,22,24,28,39H,5,7-11,13-16H2,1H3,(H,33,38,40)/t22?,24?,28-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 639.71 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[(1S)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]azetidin-3-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 175480921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).