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

C45H48ClFN8O5 — CID 166046109

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

5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166046109) has the molecular formula C45H48ClFN8O5 and a molecular weight of 835.38 g/mol. Its IUPAC name is 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166046109
• Molecular Formula: C45H48ClFN8O5
• Molecular Weight: 835.38 g/mol
• Exact Mass: 834.34
• IUPAC Name: 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CC[C@@H](CN6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)cc4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C45H48ClFN8O5/c1-28-24-45(27-54(28)32-7-8-37(48-2)35(46)21-32)12-15-51(16-13-45)31-5-3-30(4-6-31)42(58)53-14-11-29(26-53)25-50-17-19-52(20-18-50)39-23-34-33(22-36(39)47)43(59)55(44(34)60)38-9-10-40(56)49-41(38)57/h3-8,21-23,28-29,38H,9-20,24-27H2,1H3,(H,49,56,57)/t28-,29-,38?/m0/s1
• InChIKey: OSQPMASOVIZFEZ-KBAQHSDHSA-N
• XLogP: 5.60
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.38
LogP ≤ 5	5.60
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-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166046109) is 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CC[C@@H](CN6CCN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)cc4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is OSQPMASOVIZFEZ-KBAQHSDHSA-N. The full InChI is InChI=1S/C45H48ClFN8O5/c1-28-24-45(27-54(28)32-7-8-37(48-2)35(46)21-32)12-15-51(16-13-45)31-5-3-30(4-6-31)42(58)53-14-11-29(26-53)25-50-17-19-52(20-18-50)39-23-34-33(22-36(39)47)43(59)55(44(34)60)38-9-10-40(56)49-41(38)57/h3-8,21-23,28-29,38H,9-20,24-27H2,1H3,(H,49,56,57)/t28-,29-,38?/m0/s1.

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

5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 835.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(3S)-1-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166046109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).