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

C26H34FN3O3 — CID 44565404

IUPAC4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C26H34FN3O3/c1-17-15-26(2)16-20(31)21(17)22-23(26)25(33)30(24(22)32)10-4-3-9-28-11-13-29(14-12-28)19-7-5-18(27)6-8-19/h5-8,17,21-23H,3-4,9-16H2,1-2H3
InChIKeyZTVYIRQACQTQIN-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.96
Rot. Bonds6

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

4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565404) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565404
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C26H34FN3O3/c1-17-15-26(2)16-20(31)21(17)22-23(26)25(33)30(24(22)32)10-4-3-9-28-11-13-29(14-12-28)19-7-5-18(27)6-8-19/h5-8,17,21-23H,3-4,9-16H2,1-2H3
InChIKeyZTVYIRQACQTQIN-UHFFFAOYSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565404) is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is ZTVYIRQACQTQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-17-15-26(2)16-20(31)21(17)22-23(26)25(33)30(24(22)32)10-4-3-9-28-11-13-29(14-12-28)19-7-5-18(27)6-8-19/h5-8,17,21-23H,3-4,9-16H2,1-2H3.
What are the key properties of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 455.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).