ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C27H32FN3O9 — CID 145070306

About ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 145070306) has the molecular formula C27H32FN3O9 and a molecular weight of 561.56 g/mol. Its IUPAC name is ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
• PubChem CID: 145070306
• Molecular Formula: C27H32FN3O9
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.21
• IUPAC Name: ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
• SMILES: CC.O=C1NC(=O)C(O)(O)C(O)(O)C1N1Cc2c(OCc3ccc(CN4CCOCC4)cc3F)cccc2C1=O
• InChI: InChI=1S/C25H26FN3O9.C2H6/c26-18-10-14(11-28-6-8-37-9-7-28)4-5-15(18)13-38-19-3-1-2-16-17(19)12-29(22(16)31)20-21(30)27-23(32)25(35,36)24(20,33)34;1-2/h1-5,10,20,33-36H,6-9,11-13H2,(H,27,30,32);1-2H3
• InChIKey: UYNKBIFZQQCCPJ-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 169.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The IUPAC name of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 145070306) is ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

What is the SMILES notation for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The canonical SMILES for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is CC.O=C1NC(=O)C(O)(O)C(O)(O)C1N1Cc2c(OCc3ccc(CN4CCOCC4)cc3F)cccc2C1=O.

What is the InChIKey of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

The InChIKey is UYNKBIFZQQCCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O9.C2H6/c26-18-10-14(11-28-6-8-37-9-7-28)4-5-15(18)13-38-19-3-1-2-16-17(19)12-29(22(16)31)20-21(30)27-23(32)25(35,36)24(20,33)34;1-2/h1-5,10,20,33-36H,6-9,11-13H2,(H,27,30,32);1-2H3.

What are the key properties of ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?

ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 561.56 g/mol, XLogP of -0.39, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 145070306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).