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

C29H28FN5O4 — CID 176808573

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

3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 176808573) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]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'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 176808573
• Molecular Formula: C29H28FN5O4
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cnn(-c5ccccc5F)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C29H28FN5O4/c30-22-3-1-2-4-23(22)35-15-18(13-31-35)14-33-11-9-29(10-12-33)17-39-26-20-16-34(24-7-8-25(36)32-27(24)37)28(38)19(20)5-6-21(26)29/h1-6,13,15,24H,7-12,14,16-17H2,(H,32,36,37)
• InChIKey: VRSPVWGJBFQFHI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]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'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 176808573) is 3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]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'-[[1-(2-fluorophenyl)pyrazol-4-yl]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'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc4c3OCC43CCN(Cc4cnn(-c5ccccc5F)c4)CC3)C2=O)C(=O)N1.

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

The InChIKey is VRSPVWGJBFQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c30-22-3-1-2-4-23(22)35-15-18(13-31-35)14-33-11-9-29(10-12-33)17-39-26-20-16-34(24-7-8-25(36)32-27(24)37)28(38)19(20)5-6-21(26)29/h1-6,13,15,24H,7-12,14,16-17H2,(H,32,36,37).

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

3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 529.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 176808573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).