3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C28H29F2N3O4 — CID 170278911

About 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170278911) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170278911
• Molecular Formula: C28H29F2N3O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: CC(F)(F)c1ccc(CN2CCC3(CC2)COc2c3ccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C28H29F2N3O4/c1-27(29,30)18-4-2-17(3-5-18)14-32-12-10-28(11-13-32)16-37-24-20-15-33(22-8-9-23(34)31-25(22)35)26(36)19(20)6-7-21(24)28/h2-7,22H,8-16H2,1H3,(H,31,34,35)
• InChIKey: RKOSQKFEQGNLOX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170278911) is 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is CC(F)(F)c1ccc(CN2CCC3(CC2)COc2c3ccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is RKOSQKFEQGNLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-27(29,30)18-4-2-17(3-5-18)14-32-12-10-28(11-13-32)16-37-24-20-15-33(22-8-9-23(34)31-25(22)35)26(36)19(20)6-7-21(24)28/h2-7,22H,8-16H2,1H3,(H,31,34,35).

What are the key properties of 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 509.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170278911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).