1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride

C28H32Cl2F2N2O — CID 19028870

IUPAC1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(N2CCN(CCCC3(c4ccc(F)cc4)COCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H30F2N2O.2ClH/c29-24-8-6-23(7-9-24)28(21-33-20-22-4-1-2-5-27(22)28)14-3-15-31-16-18-32(19-17-31)26-12-10-25(30)11-13-26;;/h1-2,4-13H,3,14-21H2;2*1H
InChIKeyOQZPNSJLDZQDGD-UHFFFAOYSA-N
MW521.48 g/mol
LogP6.23
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride

1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride (PubChem CID 19028870) has the molecular formula C28H32Cl2F2N2O and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride
PubChem CID19028870
Molecular FormulaC28H32Cl2F2N2O
Molecular Weight521.48 g/mol
Exact Mass520.19
IUPAC Name1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(N2CCN(CCCC3(c4ccc(F)cc4)COCc4ccccc43)CC2)cc1
InChIInChI=1S/C28H30F2N2O.2ClH/c29-24-8-6-23(7-9-24)28(21-33-20-22-4-1-2-5-27(22)28)14-3-15-31-16-18-32(19-17-31)26-12-10-25(30)11-13-26;;/h1-2,4-13H,3,14-21H2;2*1H
InChIKeyOQZPNSJLDZQDGD-UHFFFAOYSA-N
XLogP6.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
CID 19028773
4-phenyl-1-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]piperidine
CID 19028738
1-[3-[2-(4-fluorophenyl)-1,3-benzodioxol-2-yl]propyl]-4-phenylpiperazine
CID 154133868
N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline
CID 19028893
1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 23288766
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 14304624
1-[3-[2-(2,4-difluorophenyl)-4-methyl-1,3-dioxetan-2-yl]propyl]-4-phenylpiperazine
CID 54096102
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 54223521
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 57101666

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride (CID 19028870) is 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(N2CCN(CCCC3(c4ccc(F)cc4)COCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride?
The InChIKey is OQZPNSJLDZQDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O.2ClH/c29-24-8-6-23(7-9-24)28(21-33-20-22-4-1-2-5-27(22)28)14-3-15-31-16-18-32(19-17-31)26-12-10-25(30)11-13-26;;/h1-2,4-13H,3,14-21H2;2*1H.
What are the key properties of 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride?
1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride has a molecular weight of 521.48 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-[4-(4-fluorophenyl)-1,3-dihydroisochromen-4-yl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 19028870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).