(3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione

C27H30FN5O4 — CID 166797562

About (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione

(3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione (PubChem CID 166797562) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione
• PubChem CID: 166797562
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione
• SMILES: [H]/N=C1\CC(=O)NC(=O)[C@@H]1N1Cc2c(NCc3cccc(CN4CC(C)OC(C)C4)c3F)cccc2C1=O
• InChI: InChI=1S/C27H30FN5O4/c1-15-11-32(12-16(2)37-15)13-18-6-3-5-17(24(18)28)10-30-22-8-4-7-19-20(22)14-33(27(19)36)25-21(29)9-23(34)31-26(25)35/h3-8,15-16,25,29-30H,9-14H2,1-2H3,(H,31,34,35)/b29-21+/t15?,16?,25-/m1/s1
• InChIKey: LBZZFAYPISCCSN-XVCIEFMPSA-N
• XLogP: 2.44
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione?

The IUPAC name of (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione (CID 166797562) is (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione?

The canonical SMILES for (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione is [H]/N=C1\CC(=O)NC(=O)[C@@H]1N1Cc2c(NCc3cccc(CN4CC(C)OC(C)C4)c3F)cccc2C1=O.

What is the InChIKey of (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione?

The InChIKey is LBZZFAYPISCCSN-XVCIEFMPSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-15-11-32(12-16(2)37-15)13-18-6-3-5-17(24(18)28)10-30-22-8-4-7-19-20(22)14-33(27(19)36)25-21(29)9-23(34)31-26(25)35/h3-8,15-16,25,29-30H,9-14H2,1-2H3,(H,31,34,35)/b29-21+/t15?,16?,25-/m1/s1.

What are the key properties of (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione?

(3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione has a molecular weight of 507.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[7-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]-4-iminopiperidine-2,6-dione is sourced from PubChem (CID 166797562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).