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

C30H41ClFN3O4 — CID 146493285

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

4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146493285) has the molecular formula C30H41ClFN3O4 and a molecular weight of 562.13 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-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)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
• PubChem CID: 146493285
• Molecular Formula: C30H41ClFN3O4
• Molecular Weight: 562.13 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
• SMILES: COC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)cc3)C(C3COC3)C2=O)NC12CC/C=C\CCCCCC2
• InChI: InChI=1S/C30H41ClFN3O4/c1-38-25-16-24(32)28(33-30(25)14-8-6-4-2-3-5-7-9-15-30)35-18-26(36)34(17-21-10-12-23(31)13-11-21)27(29(35)37)22-19-39-20-22/h4,6,10-13,22,24-25,27-28,33H,2-3,5,7-9,14-20H2,1H3/b6-4-
• InChIKey: PBBMOWHJURSQGC-XQRVVYSFSA-N
• XLogP: 4.63
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.13
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-3-fluoro-5-methoxy-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)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146493285) is 4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-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)-3-fluoro-5-methoxy-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)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CC(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)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?

The InChIKey is PBBMOWHJURSQGC-XQRVVYSFSA-N. The full InChI is InChI=1S/C30H41ClFN3O4/c1-38-25-16-24(32)28(33-30(25)14-8-6-4-2-3-5-7-9-15-30)35-18-26(36)34(17-21-10-12-23(31)13-11-21)27(29(35)37)22-19-39-20-22/h4,6,10-13,22,24-25,27-28,33H,2-3,5,7-9,14-20H2,1H3/b6-4-.

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

4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 562.13 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146493285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).