1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride

C20H25Cl2FN2O — CID 23288788

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(N2CCN(CC3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23FN2O.2ClH/c21-17-5-7-18(8-6-17)23-12-10-22(11-13-23)15-20-19-4-2-1-3-16(19)9-14-24-20;;/h1-8,20H,9-15H2;2*1H
InChIKeyDGNPJSZYTYJZNU-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.11
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride (PubChem CID 23288788) has the molecular formula C20H25Cl2FN2O and a molecular weight of 399.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
PubChem CID23288788
Molecular FormulaC20H25Cl2FN2O
Molecular Weight399.34 g/mol
Exact Mass398.13
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(N2CCN(CC3OCCc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23FN2O.2ClH/c21-17-5-7-18(8-6-17)23-12-10-22(11-13-23)15-20-19-4-2-1-3-16(19)9-14-24-20;;/h1-8,20H,9-15H2;2*1H
InChIKeyDGNPJSZYTYJZNU-UHFFFAOYSA-N
XLogP4.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride (CID 23288788) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride is Cl.Cl.Fc1ccc(N2CCN(CC3OCCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride?
The InChIKey is DGNPJSZYTYJZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O.2ClH/c21-17-5-7-18(8-6-17)23-12-10-22(11-13-23)15-20-19-4-2-1-3-16(19)9-14-24-20;;/h1-8,20H,9-15H2;2*1H.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride has a molecular weight of 399.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride is sourced from PubChem (CID 23288788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).