(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H25FN3O2+ — CID 7777035

IUPAC(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(C[NH+]3CCN(c4ccc(F)cc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C21H24FN3O2/c1-13-10-14-11-17(13)19-18(14)20(26)25(21(19)27)12-23-6-8-24(9-7-23)16-4-2-15(22)3-5-16/h2-5,10,14,17-19H,6-9,11-12H2,1H3/p+1/t14-,17+,18+,19-/m1/s1
InChIKeyGOOHOMUWULKGPI-GRGSLBFTSA-O
MW370.45 g/mol
LogP0.69
Rot. Bonds3

About (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7777035) has the molecular formula C21H25FN3O2+ and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7777035
Molecular FormulaC21H25FN3O2+
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(C[NH+]3CCN(c4ccc(F)cc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C21H24FN3O2/c1-13-10-14-11-17(13)19-18(14)20(26)25(21(19)27)12-23-6-8-24(9-7-23)16-4-2-15(22)3-5-16/h2-5,10,14,17-19H,6-9,11-12H2,1H3/p+1/t14-,17+,18+,19-/m1/s1
InChIKeyGOOHOMUWULKGPI-GRGSLBFTSA-O
XLogP0.69
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
(3aR,7aR)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8015413
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185127
(1R,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98150233
(1R,2R,6S,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 7162005
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(1R,2S,6R,7R)-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 165341396
8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3612321

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7777035) is (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(C[NH+]3CCN(c4ccc(F)cc4)CC3)C(=O)[C@H]12.
What is the InChIKey of (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GOOHOMUWULKGPI-GRGSLBFTSA-O. The full InChI is InChI=1S/C21H24FN3O2/c1-13-10-14-11-17(13)19-18(14)20(26)25(21(19)27)12-23-6-8-24(9-7-23)16-4-2-15(22)3-5-16/h2-5,10,14,17-19H,6-9,11-12H2,1H3/p+1/t14-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 370.45 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7777035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).