3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31FN4O5 — CID 121314402

About 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314402) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 121314402
• Molecular Formula: C27H31FN4O5
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.23
• IUPAC Name: 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(NCc4cc(OCCCN5CCOCC5)ccc4F)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H31FN4O5/c28-22-6-5-19(37-12-2-9-31-10-13-36-14-11-31)15-18(22)16-29-23-4-1-3-20-21(23)17-32(27(20)35)24-7-8-25(33)30-26(24)34/h1,3-6,15,24,29H,2,7-14,16-17H2,(H,30,33,34)
• InChIKey: SZYHPVYNYZWHPO-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314402) is 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCc4cc(OCCCN5CCOCC5)ccc4F)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SZYHPVYNYZWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5/c28-22-6-5-19(37-12-2-9-31-10-13-36-14-11-31)15-18(22)16-29-23-4-1-3-20-21(23)17-32(27(20)35)24-7-8-25(33)30-26(24)34/h1,3-6,15,24,29H,2,7-14,16-17H2,(H,30,33,34).

What are the key properties of 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 510.57 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).