2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride

C28H31ClFN5O5 — CID 175513193

About 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride (PubChem CID 175513193) has the molecular formula C28H31ClFN5O5 and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride
• PubChem CID: 175513193
• Molecular Formula: C28H31ClFN5O5
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride
• SMILES: Cl.O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CC(N6CCOCC6)C5)cc4F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C28H30FN5O5.ClH/c29-21-12-17(14-32-15-19(16-32)33-8-10-39-11-9-33)4-5-18(21)13-30-22-3-1-2-20-25(22)28(38)34(27(20)37)23-6-7-24(35)31-26(23)36;/h1-5,12,19,23,30H,6-11,13-16H2,(H,31,35,36);1H
• InChIKey: GPLAJWRFGHEJAX-UHFFFAOYSA-N
• XLogP: 1.78
• 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	572.04
LogP ≤ 5	1.78
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-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride (CID 175513193) is 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride is Cl.O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CC(N6CCOCC6)C5)cc4F)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride?

The InChIKey is GPLAJWRFGHEJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5.ClH/c29-21-12-17(14-32-15-19(16-32)33-8-10-39-11-9-33)4-5-18(21)13-30-22-3-1-2-20-25(22)28(38)34(27(20)37)23-6-7-24(35)31-26(23)36;/h1-5,12,19,23,30H,6-11,13-16H2,(H,31,35,36);1H.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride?

2-(2,6-dioxopiperidin-3-yl)-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride has a molecular weight of 572.04 g/mol, XLogP of 1.78, 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-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 175513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).