5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C43H44ClFN8O5 — CID 166046242

About 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166046242) has the molecular formula C43H44ClFN8O5 and a molecular weight of 807.33 g/mol. Its IUPAC name is 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166046242
• Molecular Formula: C43H44ClFN8O5
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.31
• IUPAC Name: 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C2C)cc1Cl
• InChI: InChI=1S/C43H44ClFN8O5/c1-26-43(13-16-52(26)29-7-8-35(46-2)33(44)21-29)11-14-48(15-12-43)28-5-3-27(4-6-28)40(56)50-19-17-49(18-20-50)30-24-51(25-30)37-23-32-31(22-34(37)45)41(57)53(42(32)58)36-9-10-38(54)47-39(36)55/h3-8,21-23,26,30,36H,9-20,24-25H2,1H3,(H,47,54,55)
• InChIKey: BWHYLSIESVJHFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166046242) is 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)CC3)C2C)cc1Cl.

What is the InChIKey of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is BWHYLSIESVJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClFN8O5/c1-26-43(13-16-52(26)29-7-8-35(46-2)33(44)21-29)11-14-48(15-12-43)28-5-3-27(4-6-28)40(56)50-19-17-49(18-20-50)30-24-51(25-30)37-23-32-31(22-34(37)45)41(57)53(42(32)58)36-9-10-38(54)47-39(36)55/h3-8,21-23,26,30,36H,9-20,24-25H2,1H3,(H,47,54,55).

What are the key properties of 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 807.33 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[2-(3-chloro-4-isocyanophenyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166046242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).