3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione

C25H26FN3O8 — CID 145071039

About 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione

3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (PubChem CID 145071039) has the molecular formula C25H26FN3O8 and a molecular weight of 515.49 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
• PubChem CID: 145071039
• Molecular Formula: C25H26FN3O8
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.17
• IUPAC Name: 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
• SMILES: O=C1CCC(O)(N2Cc3c(OC(O)(O)c4cccc(CN5CCOCC5)c4F)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H26FN3O8/c26-21-15(13-28-9-11-36-12-10-28)3-1-5-18(21)25(34,35)37-19-6-2-4-16-17(19)14-29(22(16)31)24(33)8-7-20(30)27-23(24)32/h1-6,33-35H,7-14H2,(H,27,30,32)
• InChIKey: NXDUPKDYGWOKKT-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 148.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione (CID 145071039) is 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is O=C1CCC(O)(N2Cc3c(OC(O)(O)c4cccc(CN5CCOCC5)c4F)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?

The InChIKey is NXDUPKDYGWOKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O8/c26-21-15(13-28-9-11-36-12-10-28)3-1-5-18(21)25(34,35)37-19-6-2-4-16-17(19)14-29(22(16)31)24(33)8-7-20(30)27-23(24)32/h1-6,33-35H,7-14H2,(H,27,30,32).

What are the key properties of 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione?

3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione has a molecular weight of 515.49 g/mol, XLogP of -0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione is sourced from PubChem (CID 145071039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).