(1R,7R)-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 25198066

IUPAC(1R,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-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(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/t17?,21-,22?,23?,26+/m0/s1
InChIKeyZTVYIRQACQTQIN-LMUBSYGKSA-N
MW455.57 g/mol
LogP2.96
Rot. Bonds6

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

(1R,7R)-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 25198066) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (1R,7R)-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 Name(1R,7R)-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 CID25198066
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(1R,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-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(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/t17?,21-,22?,23?,26+/m0/s1
InChIKeyZTVYIRQACQTQIN-LMUBSYGKSA-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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Related Compounds

2-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}hexahydro-1H-isoindole-1,3(2H)-dione
CID 2932037
1,11-Dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565403
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
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565420
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565455
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
4-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565457
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione;hydrochloride
CID 49860202
4-{4-[4-(4-Fluorophenyl)-1-piperazinyl]butyl}-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
CID 23723172
4-[4-(4-Benzylpiperazin-1-yl)butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565405
2-{1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}hexahydro-1H-isoindole-1,3(2H)-dione
CID 2922099
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(3-fluorophenyl)acetamide
CID 15993529

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-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 (1R,7R)-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 25198066) is (1R,7R)-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 (1R,7R)-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 (1R,7R)-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 CC1C[C@]2(C)CC(=O)[C@H]1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12.
What is the InChIKey of (1R,7R)-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-LMUBSYGKSA-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/t17?,21-,22?,23?,26+/m0/s1.
What are the key properties of (1R,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1R,7R)-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 (1R,7R)-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 25198066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).