4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C25H32FN3O4 — CID 44565456

IUPAC4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIInChI=1S/C25H32FN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-13-5-8-27-9-11-28(12-10-27)18-7-4-3-6-17(18)26/h3-4,6-7,16,20-22H,5,8-15H2,1-2H3
InChIKeyBSIWBLLWIUFSRD-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.51
Rot. Bonds6

About 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565456) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565456
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Name4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIInChI=1S/C25H32FN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-13-5-8-27-9-11-28(12-10-27)18-7-4-3-6-17(18)26/h3-4,6-7,16,20-22H,5,8-15H2,1-2H3
InChIKeyBSIWBLLWIUFSRD-UHFFFAOYSA-N
XLogP2.51
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565456) is 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12.
What is the InChIKey of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is BSIWBLLWIUFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-13-5-8-27-9-11-28(12-10-27)18-7-4-3-6-17(18)26/h3-4,6-7,16,20-22H,5,8-15H2,1-2H3.
What are the key properties of 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 457.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).