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

C25H27FN4O4 — CID 140817779

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

3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817779) has the molecular formula C25H27FN4O4 and a molecular weight of 473.56 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817779
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.25
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1([2H])c2c(NCc3ccc(CN4CCOCC4)cc3F)cccc2C(=O)N1C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C25H27FN4O4/c26-20-12-16(14-29-8-10-34-11-9-29)4-5-17(20)13-27-21-3-1-2-18-19(21)15-30(25(18)33)22-6-7-23(31)28-24(22)32/h1-5,12,22,27H,6-11,13-15H2,(H,28,31,32)/i6D2,7D2,15D2,22D
• InChIKey: BLFGUOVIPZONGE-JWFXECGESA-N
• XLogP: 2.03
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 140817779) is 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione is [2H]C1([2H])c2c(NCc3ccc(CN4CCOCC4)cc3F)cccc2C(=O)N1C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H].

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

The InChIKey is BLFGUOVIPZONGE-JWFXECGESA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-20-12-16(14-29-8-10-34-11-9-29)4-5-17(20)13-27-21-3-1-2-18-19(21)15-30(25(18)33)22-6-7-23(31)28-24(22)32/h1-5,12,22,27H,6-11,13-15H2,(H,28,31,32)/i6D2,7D2,15D2,22D.

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

3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.56 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).