3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H32F2N4O4 — CID 170784054

About 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784054) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784054
• Molecular Formula: C32H32F2N4O4
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.24
• IUPAC Name: 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4C5CC4CN(C(=O)C4=C(c6ccc(F)cc6)CCCC4)C5)cc(F)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H32F2N4O4/c33-21-7-5-19(6-8-21)24-3-1-2-4-25(24)31(41)36-16-22-13-23(17-36)37(22)14-18-11-20-15-38(32(42)29(20)26(34)12-18)27-9-10-28(39)35-30(27)40/h5-8,11-12,22-23,27H,1-4,9-10,13-17H2,(H,35,39,40)
• InChIKey: UTSOLZRLRVFTMG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.54
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-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784054) is 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4C5CC4CN(C(=O)C4=C(c6ccc(F)cc6)CCCC4)C5)cc(F)c3C2=O)C(=O)N1.

What is the InChIKey of 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UTSOLZRLRVFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c33-21-7-5-19(6-8-21)24-3-1-2-4-25(24)31(41)36-16-22-13-23(17-36)37(22)14-18-11-20-15-38(32(42)29(20)26(34)12-18)27-9-10-28(39)35-30(27)40/h5-8,11-12,22-23,27H,1-4,9-10,13-17H2,(H,35,39,40).

What are the key properties of 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 574.63 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-6-[[3-[2-(4-fluorophenyl)cyclohexene-1-carbonyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).