4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione

C31H41ClFN3O3 — CID 146493281

About 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione

4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146493281) has the molecular formula C31H41ClFN3O3 and a molecular weight of 558.14 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
• PubChem CID: 146493281
• Molecular Formula: C31H41ClFN3O3
• Molecular Weight: 558.14 g/mol
• Exact Mass: 557.28
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
• SMILES: C=CC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)cc3)C(C3COC3)C2=O)NC12CC/C=C\CCCCCC2
• InChI: InChI=1S/C31H41ClFN3O3/c1-2-24-17-26(33)29(34-31(24)15-9-7-5-3-4-6-8-10-16-31)36-19-27(37)35(18-22-11-13-25(32)14-12-22)28(30(36)38)23-20-39-21-23/h2,5,7,11-14,23-24,26,28-29,34H,1,3-4,6,8-10,15-21H2/b7-5-
• InChIKey: XIMIKPDICXECRJ-ALCCZGGFSA-N
• XLogP: 5.41
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.14
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?

The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146493281) is 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione.

What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?

The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is C=CC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)cc3)C(C3COC3)C2=O)NC12CC/C=C\CCCCCC2.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?

The InChIKey is XIMIKPDICXECRJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C31H41ClFN3O3/c1-2-24-17-26(33)29(34-31(24)15-9-7-5-3-4-6-8-10-16-31)36-19-27(37)35(18-22-11-13-25(32)14-12-22)28(30(36)38)23-20-39-21-23/h2,5,7,11-14,23-24,26,28-29,34H,1,3-4,6,8-10,15-21H2/b7-5-.

What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?

4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 558.14 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-1-[(9Z)-5-ethenyl-3-fluoro-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146493281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).