2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H56F2N8O8 — CID 145070027

About 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 145070027) has the molecular formula C50H56F2N8O8 and a molecular weight of 935.04 g/mol. Its IUPAC name is 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 145070027
• Molecular Formula: C50H56F2N8O8
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.42
• IUPAC Name: 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1.O=CNC(=O)CN1Cc2c(NCc3cc(OCCN4CCCC4)ccc3F)cccc2C1=O
• InChI: InChI=1S/C26H29FN4O4.C24H27FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33;25-21-7-6-18(33-11-10-28-8-1-2-9-28)12-17(21)13-26-22-5-3-4-19-20(22)14-29(24(19)32)15-23(31)27-16-30/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33);3-7,12,16,26H,1-2,8-11,13-15H2,(H,27,30,31)
• InChIKey: XFXSMRPIMUDYRB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 145070027) is 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1.O=CNC(=O)CN1Cc2c(NCc3cc(OCCN4CCCC4)ccc3F)cccc2C1=O.

What is the InChIKey of 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XFXSMRPIMUDYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4.C24H27FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33;25-21-7-6-18(33-11-10-28-8-1-2-9-28)12-17(21)13-26-22-5-3-4-19-20(22)14-29(24(19)32)15-23(31)27-16-30/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33);3-7,12,16,26H,1-2,8-11,13-15H2,(H,27,30,31).

What are the key properties of 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 935.04 g/mol, XLogP of 4.81, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-N-formylacetamide;3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 145070027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).