2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

C29H32FN5O5 — CID 146209569

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 146209569) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 146209569
• Molecular Formula: C29H32FN5O5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: C[C@H]1CN(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)C2)CCO1
• InChI: InChI=1S/C29H32FN5O5/c1-17-13-34(9-10-40-17)20-15-33(16-20)14-18-5-6-19(22(30)11-18)12-31-23-4-2-3-21-26(23)29(39)35(28(21)38)24-7-8-25(36)32-27(24)37/h2-6,11,17,20,24,31H,7-10,12-16H2,1H3,(H,32,36,37)/t17-,24?/m0/s1
• InChIKey: BPGALSNAUYUMFW-KEJDIYNNSA-N
• XLogP: 1.74
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (CID 146209569) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is C[C@H]1CN(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)C2)CCO1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is BPGALSNAUYUMFW-KEJDIYNNSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-17-13-34(9-10-40-17)20-15-33(16-20)14-18-5-6-19(22(30)11-18)12-31-23-4-2-3-21-26(23)29(39)35(28(21)38)24-7-8-25(36)32-27(24)37/h2-6,11,17,20,24,31H,7-10,12-16H2,1H3,(H,32,36,37)/t17-,24?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 549.60 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-[(2S)-2-methylmorpholin-4-yl]azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 146209569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).