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

C30H40ClF2N3O4 — CID 146492988

About 4-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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 146492988) has the molecular formula C30H40ClF2N3O4 and a molecular weight of 580.12 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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: 146492988
• Molecular Formula: C30H40ClF2N3O4
• Molecular Weight: 580.12 g/mol
• Exact Mass: 579.27
• IUPAC Name: 4-[(3-chloro-4-fluorophenyl)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(F)c(Cl)c3)C(C3COC3)C2=O)NC12CC/C=C\CCCCCC2
• InChI: InChI=1S/C30H40ClF2N3O4/c1-39-25-15-24(33)28(34-30(25)12-8-6-4-2-3-5-7-9-13-30)36-17-26(37)35(27(29(36)38)21-18-40-19-21)16-20-10-11-23(32)22(31)14-20/h4,6,10-11,14,21,24-25,27-28,34H,2-3,5,7-9,12-13,15-19H2,1H3/b6-4-
• InChIKey: YLSWPHSBHQMQIU-XQRVVYSFSA-N
• XLogP: 4.77
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.12
LogP ≤ 5	4.77
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-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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 146492988) is 4-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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(F)c(Cl)c3)C(C3COC3)C2=O)NC12CC/C=C\CCCCCC2.

What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)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 YLSWPHSBHQMQIU-XQRVVYSFSA-N. The full InChI is InChI=1S/C30H40ClF2N3O4/c1-39-25-15-24(33)28(34-30(25)12-8-6-4-2-3-5-7-9-13-30)36-17-26(37)35(27(29(36)38)21-18-40-19-21)16-20-10-11-23(32)22(31)14-20/h4,6,10-11,14,21,24-25,27-28,34H,2-3,5,7-9,12-13,15-19H2,1H3/b6-4-.

What are the key properties of 4-[(3-chloro-4-fluorophenyl)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-[(3-chloro-4-fluorophenyl)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 580.12 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-fluorophenyl)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 146492988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).