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

C43H48ClFN10O4 — CID 171719561

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

5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 171719561) has the molecular formula C43H48ClFN10O4 and a molecular weight of 823.37 g/mol. Its IUPAC name is 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 171719561
• Molecular Formula: C43H48ClFN10O4
• Molecular Weight: 823.37 g/mol
• Exact Mass: 822.35
• IUPAC Name: 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(CN5CCN(C6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C43H48ClFN10O4/c1-27-22-43(26-54(27)30-3-4-35(46-2)33(44)19-30)9-13-53(14-10-43)38-24-47-28(23-48-38)25-50-15-17-51(18-16-50)29-7-11-52(12-8-29)37-21-32-31(20-34(37)45)41(58)55(42(32)59)36-5-6-39(56)49-40(36)57/h3-4,19-21,23-24,27,29,36H,5-18,22,25-26H2,1H3,(H,49,56,57)/t27-,36?/m0/s1
• InChIKey: DEVIDGANIHBGAI-XLYAUNJQSA-N
• XLogP: 4.89
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.37
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 171719561) is 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4cnc(CN5CCN(C6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is DEVIDGANIHBGAI-XLYAUNJQSA-N. The full InChI is InChI=1S/C43H48ClFN10O4/c1-27-22-43(26-54(27)30-3-4-35(46-2)33(44)19-30)9-13-53(14-10-43)38-24-47-28(23-48-38)25-50-15-17-51(18-16-50)29-7-11-52(12-8-29)37-21-32-31(20-34(37)45)41(58)55(42(32)59)36-5-6-39(56)49-40(36)57/h3-4,19-21,23-24,27,29,36H,5-18,22,25-26H2,1H3,(H,49,56,57)/t27-,36?/m0/s1.

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

5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 823.37 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[5-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrazin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 171719561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).