3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H40ClFN4O3 — CID 170784088

About 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784088) has the molecular formula C35H40ClFN4O3 and a molecular weight of 619.18 g/mol. Its IUPAC name is 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784088
• Molecular Formula: C35H40ClFN4O3
• Molecular Weight: 619.18 g/mol
• Exact Mass: 618.28
• IUPAC Name: 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CC3CCC2CN3Cc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C35H40ClFN4O3/c1-35(2)14-13-22(28(15-35)21-3-6-24(36)7-4-21)16-39-18-26-9-8-25(39)19-40(26)17-23-5-10-27-29(32(23)37)20-41(34(27)44)30-11-12-31(42)38-33(30)43/h3-7,10,25-26,30H,8-9,11-20H2,1-2H3,(H,38,42,43)
• InChIKey: ASVZXOKLTCEDCN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.18
LogP ≤ 5	5.55
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-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784088) is 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CC3CCC2CN3Cc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ASVZXOKLTCEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN4O3/c1-35(2)14-13-22(28(15-35)21-3-6-24(36)7-4-21)16-39-18-26-9-8-25(39)19-40(26)17-23-5-10-27-29(32(23)37)20-41(34(27)44)30-11-12-31(42)38-33(30)43/h3-7,10,25-26,30H,8-9,11-20H2,1-2H3,(H,38,42,43).

What are the key properties of 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 619.18 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[5-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).