3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

About 3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817850) has the molecular formula C25H27FN4O4 and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID	140817850
Molecular Formula	C25H27FN4O4
Molecular Weight	469.53 g/mol
Exact Mass	469.22
IUPAC Name	3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES	[2H]c1c([2H])c(NCc2cc(CN3CCOCC3)ccc2F)c2c(c1[2H])C(=O)N(C1CCC(=O)NC1=O)C2
InChI	InChI=1S/C25H27FN4O4/c26-20-5-4-16(14-29-8-10-34-11-9-29)12-17(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)/i1D,2D,3D
InChIKey	WRSUZVGDRGBSRD-CBYSEHNBSA-N
XLogP	2.03
TPSA	90.98 Å²
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	469.53
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817850) is 3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]c1c([2H])c(NCc2cc(CN3CCOCC3)ccc2F)c2c(c1[2H])C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is WRSUZVGDRGBSRD-CBYSEHNBSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-20-5-4-16(14-29-8-10-34-11-9-29)12-17(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)/i1D,2D,3D.

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

3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 469.53 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-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).