(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C25H32FN3O3 — CID 25198219

IUPAC(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1C[C@]2(C)CC(=O)[C@H]1C1C(=O)N(CCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C25H32FN3O3/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)9-3-8-27-10-12-28(13-11-27)18-6-4-17(26)5-7-18/h4-7,16,20-22H,3,8-15H2,1-2H3/t16?,20-,21?,22?,25+/m0/s1
InChIKeyAJIOIXPWNLGNDA-DMNDQHFMSA-N
MW441.55 g/mol
LogP2.57
Rot. Bonds5

About (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 25198219) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID25198219
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1C[C@]2(C)CC(=O)[C@H]1C1C(=O)N(CCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIInChI=1S/C25H32FN3O3/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)9-3-8-27-10-12-28(13-11-27)18-6-4-17(26)5-7-18/h4-7,16,20-22H,3,8-15H2,1-2H3/t16?,20-,21?,22?,25+/m0/s1
InChIKeyAJIOIXPWNLGNDA-DMNDQHFMSA-N
XLogP2.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 25198219) is (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1C[C@]2(C)CC(=O)[C@H]1C1C(=O)N(CCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12.
What is the InChIKey of (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is AJIOIXPWNLGNDA-DMNDQHFMSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)9-3-8-27-10-12-28(13-11-27)18-6-4-17(26)5-7-18/h4-7,16,20-22H,3,8-15H2,1-2H3/t16?,20-,21?,22?,25+/m0/s1.
What are the key properties of (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 441.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 25198219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).