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

C41H44ClFN10O4 — CID 171719542

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

5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 171719542) has the molecular formula C41H44ClFN10O4 and a molecular weight of 795.32 g/mol. Its IUPAC name is 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 171719542
• Molecular Formula: C41H44ClFN10O4
• Molecular Weight: 795.32 g/mol
• Exact Mass: 794.32
• IUPAC Name: 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ncc(CN5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C41H44ClFN10O4/c1-25-18-41(24-52(25)27-3-4-33(44-2)31(42)15-27)7-9-50(10-8-41)40-45-19-26(20-46-40)21-48-11-13-49(14-12-48)28-22-51(23-28)35-17-30-29(16-32(35)43)38(56)53(39(30)57)34-5-6-36(54)47-37(34)55/h3-4,15-17,19-20,25,28,34H,5-14,18,21-24H2,1H3,(H,47,54,55)/t25-,34?/m0/s1
• InChIKey: JSKPABFUVJGJOA-VOTTXDMFSA-N
• XLogP: 4.11
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	4.11
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-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 171719542) is 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]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-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ncc(CN5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cn4)CC3)C[C@@H]2C)cc1Cl.

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

The InChIKey is JSKPABFUVJGJOA-VOTTXDMFSA-N. The full InChI is InChI=1S/C41H44ClFN10O4/c1-25-18-41(24-52(25)27-3-4-33(44-2)31(42)15-27)7-9-50(10-8-41)40-45-19-26(20-46-40)21-48-11-13-49(14-12-48)28-22-51(23-28)35-17-30-29(16-32(35)43)38(56)53(39(30)57)34-5-6-36(54)47-37(34)55/h3-4,15-17,19-20,25,28,34H,5-14,18,21-24H2,1H3,(H,47,54,55)/t25-,34?/m0/s1.

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

5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 795.32 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[2-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-5-yl]methyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 171719542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).