3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine

C22H27FN2O2 — CID 67554574

IUPAC3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCNC(C(C)C3OCCc4cc(F)ccc43)C2)cc1
InChIInChI=1S/C22H27FN2O2/c1-15(22-20-8-3-17(23)13-16(20)9-12-27-22)21-14-25(11-10-24-21)18-4-6-19(26-2)7-5-18/h3-8,13,15,21-22,24H,9-12,14H2,1-2H3
InChIKeyARSCCCLQQIREAO-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.56
Rot. Bonds4

About 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine

3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine (PubChem CID 67554574) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine
PubChem CID67554574
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCNC(C(C)C3OCCc4cc(F)ccc43)C2)cc1
InChIInChI=1S/C22H27FN2O2/c1-15(22-20-8-3-17(23)13-16(20)9-12-27-22)21-14-25(11-10-24-21)18-4-6-19(26-2)7-5-18/h3-8,13,15,21-22,24H,9-12,14H2,1-2H3
InChIKeyARSCCCLQQIREAO-UHFFFAOYSA-N
XLogP3.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine?
The IUPAC name of 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine (CID 67554574) is 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine?
The canonical SMILES for 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine is COc1ccc(N2CCNC(C(C)C3OCCc4cc(F)ccc43)C2)cc1.
What is the InChIKey of 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine?
The InChIKey is ARSCCCLQQIREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-15(22-20-8-3-17(23)13-16(20)9-12-27-22)21-14-25(11-10-24-21)18-4-6-19(26-2)7-5-18/h3-8,13,15,21-22,24H,9-12,14H2,1-2H3.
What are the key properties of 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine?
3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine has a molecular weight of 370.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 67554574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).