2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

C30H32FN5O5 — CID 146195492

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (PubChem CID 146195492) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 146195492
• Molecular Formula: C30H32FN5O5
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CC(N6CC7CCC(C6)O7)C5)cc4F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H32FN5O5/c31-23-10-17(12-34-13-19(14-34)35-15-20-6-7-21(16-35)41-20)4-5-18(23)11-32-24-3-1-2-22-27(24)30(40)36(29(22)39)25-8-9-26(37)33-28(25)38/h1-5,10,19-21,25,32H,6-9,11-16H2,(H,33,37,38)
• InChIKey: PEZFWOZPBWBSMU-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	1.89
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione (CID 146195492) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CC(N6CC7CCC(C6)O7)C5)cc4F)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

The InChIKey is PEZFWOZPBWBSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c31-23-10-17(12-34-13-19(14-34)35-15-20-6-7-21(16-35)41-20)4-5-18(23)11-32-24-3-1-2-22-27(24)30(40)36(29(22)39)25-8-9-26(37)33-28(25)38/h1-5,10,19-21,25,32H,6-9,11-16H2,(H,33,37,38).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 561.61 g/mol, XLogP of 1.89, 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)azetidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 146195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).