1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride

C22H29Cl2FN2O2 — CID 23288867

IUPAC1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccc(N2CCN(CCC3OCCc4cc(F)ccc43)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H27FN2O2.2ClH/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;;/h2-7,16,22H,8-15H2,1H3;2*1H
InChIKeyPWWOEPCTSVNGHJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.50
Rot. Bonds5

About 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride

1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride (PubChem CID 23288867) has the molecular formula C22H29Cl2FN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
PubChem CID23288867
Molecular FormulaC22H29Cl2FN2O2
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Name1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
SMILESCOc1ccc(N2CCN(CCC3OCCc4cc(F)ccc43)CC2)cc1.Cl.Cl
InChIInChI=1S/C22H27FN2O2.2ClH/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;;/h2-7,16,22H,8-15H2,1H3;2*1H
InChIKeyPWWOEPCTSVNGHJ-UHFFFAOYSA-N
XLogP4.50
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-phenylmethoxyacetamide
CID 139807702
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
3-[1-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-(4-methoxyphenyl)piperazine
CID 67554574
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride?
The IUPAC name of 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride (CID 23288867) is 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride is COc1ccc(N2CCN(CCC3OCCc4cc(F)ccc43)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride?
The InChIKey is PWWOEPCTSVNGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2.2ClH/c1-26-20-5-3-19(4-6-20)25-13-11-24(12-14-25)10-8-22-21-7-2-18(23)16-17(21)9-15-27-22;;/h2-7,16,22H,8-15H2,1H3;2*1H.
What are the key properties of 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride?
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride has a molecular weight of 443.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride is sourced from PubChem (CID 23288867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).