3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H39FN4O4 — CID 170784060

About 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784060) has the molecular formula C35H39FN4O4 and a molecular weight of 598.72 g/mol. Its IUPAC name is 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784060
• Molecular Formula: C35H39FN4O4
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(C(=O)N2C3CCC2CN(Cc2ccc4c(c2)CN(C2CCC(=O)NC2=O)C4=O)C3)=C(c2ccc(F)cc2)C1
• InChI: InChI=1S/C35H39FN4O4/c1-35(2)14-13-28(29(16-35)22-4-6-24(36)7-5-22)34(44)40-25-8-9-26(40)20-38(19-25)17-21-3-10-27-23(15-21)18-39(33(27)43)30-11-12-31(41)37-32(30)42/h3-7,10,15,25-26,30H,8-9,11-14,16-20H2,1-2H3,(H,37,41,42)
• InChIKey: VCADLHODKXQSSI-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	4.43
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-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784060) is 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(C(=O)N2C3CCC2CN(Cc2ccc4c(c2)CN(C2CCC(=O)NC2=O)C4=O)C3)=C(c2ccc(F)cc2)C1.

What is the InChIKey of 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VCADLHODKXQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4/c1-35(2)14-13-28(29(16-35)22-4-6-24(36)7-5-22)34(44)40-25-8-9-26(40)20-38(19-25)17-21-3-10-27-23(15-21)18-39(33(27)43)30-11-12-31(41)37-32(30)42/h3-7,10,15,25-26,30H,8-9,11-14,16-20H2,1-2H3,(H,37,41,42).

What are the key properties of 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 598.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[8-[2-(4-fluorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).