(3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

C25H26FN3O5 — CID 153447360

About (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

(3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 153447360) has the molecular formula C25H26FN3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153447360
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.22
• IUPAC Name: (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(Oc1cccc2c1C([2H])([2H])N([C@H]1CCC(=O)NC1=O)C2=O)c1ccc(C([2H])([2H])N2CCOCC2)cc1F
• InChI: InChI=1S/C25H26FN3O5/c26-20-12-16(13-28-8-10-33-11-9-28)4-5-17(20)15-34-22-3-1-2-18-19(22)14-29(25(18)32)21-6-7-23(30)27-24(21)31/h1-5,12,21H,6-11,13-15H2,(H,27,30,31)/t21-/m0/s1/i13D2,14D2,15D2
• InChIKey: LSWTTWZVLFJNEN-LCNBYTMMSA-N
• XLogP: 2.00
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
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 (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 153447360) is (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(Oc1cccc2c1C([2H])([2H])N([C@H]1CCC(=O)NC1=O)C2=O)c1ccc(C([2H])([2H])N2CCOCC2)cc1F.

What is the InChIKey of (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LSWTTWZVLFJNEN-LCNBYTMMSA-N. The full InChI is InChI=1S/C25H26FN3O5/c26-20-12-16(13-28-8-10-33-11-9-28)4-5-17(20)15-34-22-3-1-2-18-19(22)14-29(25(18)32)21-6-7-23(30)27-24(21)31/h1-5,12,21H,6-11,13-15H2,(H,27,30,31)/t21-/m0/s1/i13D2,14D2,15D2.

What are the key properties of (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1,1-dideuterio-7-[dideuterio-[4-[dideuterio(morpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153447360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).