[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C23H29FN4O5 — CID 55401390

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 55401390) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• PubChem CID: 55401390
• Molecular Formula: C23H29FN4O5
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.21
• IUPAC Name: [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
• SMILES: CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N1CCN(c3ccccc3F)CC1)C2=O
• InChI: InChI=1S/C23H29FN4O5/c1-16-6-8-23(9-7-16)21(31)28(22(32)25-23)14-20(30)33-15-19(29)27-12-10-26(11-13-27)18-5-3-2-4-17(18)24/h2-5,16H,6-15H2,1H3,(H,25,32)
• InChIKey: BVRMWFBBADJBRM-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 55401390) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N1CCN(c3ccccc3F)CC1)C2=O.

What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

The InChIKey is BVRMWFBBADJBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-16-6-8-23(9-7-16)21(31)28(22(32)25-23)14-20(30)33-15-19(29)27-12-10-26(11-13-27)18-5-3-2-4-17(18)24/h2-5,16H,6-15H2,1H3,(H,25,32).

What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 460.51 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 55401390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).