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

C34H38ClFN4O3 — CID 170784218

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

3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784218) has the molecular formula C34H38ClFN4O3 and a molecular weight of 605.15 g/mol. Its IUPAC name is 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784218
• Molecular Formula: C34H38ClFN4O3
• Molecular Weight: 605.15 g/mol
• Exact Mass: 604.26
• IUPAC Name: 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2C3CC2CN(Cc2cc(F)c4c(c2)CN(C2CCC(=O)NC2=O)C4=O)C3)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H38ClFN4O3/c1-34(2)10-9-22(27(14-34)21-3-5-24(35)6-4-21)16-39-25-13-26(39)19-38(18-25)15-20-11-23-17-40(33(43)31(23)28(36)12-20)29-7-8-30(41)37-32(29)42/h3-6,11-12,25-26,29H,7-10,13-19H2,1-2H3,(H,37,41,42)
• InChIKey: FBLIUHYWBBMOLL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.15
LogP ≤ 5	5.16
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-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784218) is 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2C3CC2CN(Cc2cc(F)c4c(c2)CN(C2CCC(=O)NC2=O)C4=O)C3)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is FBLIUHYWBBMOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN4O3/c1-34(2)10-9-22(27(14-34)21-3-5-24(35)6-4-21)16-39-25-13-26(39)19-38(18-25)15-20-11-23-17-40(33(43)31(23)28(36)12-20)29-7-8-30(41)37-32(29)42/h3-6,11-12,25-26,29H,7-10,13-19H2,1-2H3,(H,37,41,42).

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

3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 605.15 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[6-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).