2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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

C31H33F2N5O7S — CID 175480918

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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-fluoro-6-[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 175480918) has the molecular formula C31H33F2N5O7S and a molecular weight of 657.70 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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-fluoro-6-[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: 175480918
• Molecular Formula: C31H33F2N5O7S
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.21
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)c2c1[C@H](O)C(F)C2
• InChI: InChI=1S/C31H33F2N5O7S/c1-46(44,45)25-4-2-22(19-11-21(33)28(40)27(19)25)37-14-16(15-37)13-35-6-8-36(9-7-35)24-12-18-17(10-20(24)32)30(42)38(31(18)43)23-3-5-26(39)34-29(23)41/h2,4,10,12,16,21,23,28,40H,3,5-9,11,13-15H2,1H3,(H,34,39,41)/t21?,23?,28-/m1/s1
• InChIKey: RDJBSZMTMNSOQW-TZKIBNSLSA-N
• XLogP: 0.82
• TPSA: 147.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	0.82
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-fluoro-6-[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-fluoro-6-[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 175480918) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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-fluoro-6-[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-fluoro-6-[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(c4cc5c(cc4F)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-fluoro-6-[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 RDJBSZMTMNSOQW-TZKIBNSLSA-N. The full InChI is InChI=1S/C31H33F2N5O7S/c1-46(44,45)25-4-2-22(19-11-21(33)28(40)27(19)25)37-14-16(15-37)13-35-6-8-36(9-7-35)24-12-18-17(10-20(24)32)30(42)38(31(18)43)23-3-5-26(39)34-29(23)41/h2,4,10,12,16,21,23,28,40H,3,5-9,11,13-15H2,1H3,(H,34,39,41)/t21?,23?,28-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[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-fluoro-6-[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 657.70 g/mol, XLogP of 0.82, 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-fluoro-6-[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 175480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).