ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione

C27H33FN4O6 — CID 145070586

About ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione

ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 145070586) has the molecular formula C27H33FN4O6 and a molecular weight of 528.58 g/mol. Its IUPAC name is ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 145070586
• Molecular Formula: C27H33FN4O6
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.24
• IUPAC Name: ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC.O=C1CCC(N2C(=O)c3cccc(NCc4cc(CN5CCOCC5)ccc4F)c3C2(O)O)C(=O)N1
• InChI: InChI=1S/C25H27FN4O6.C2H6/c26-18-5-4-15(14-29-8-10-36-11-9-29)12-16(18)13-27-19-3-1-2-17-22(19)25(34,35)30(24(17)33)20-6-7-21(31)28-23(20)32;1-2/h1-5,12,20,27,34-35H,6-11,13-14H2,(H,28,31,32);1-2H3
• InChIKey: LBZGPOJUZHTZGQ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 145070586) is ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione is CC.O=C1CCC(N2C(=O)c3cccc(NCc4cc(CN5CCOCC5)ccc4F)c3C2(O)O)C(=O)N1.

What is the InChIKey of ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LBZGPOJUZHTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6.C2H6/c26-18-5-4-15(14-29-8-10-36-11-9-29)12-16(18)13-27-19-3-1-2-17-22(19)25(34,35)30(24(17)33)20-6-7-21(31)28-23(20)32;1-2/h1-5,12,20,27,34-35H,6-11,13-14H2,(H,28,31,32);1-2H3.

What are the key properties of ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione?

ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-1,1-dihydroxy-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 145070586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).