2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole

C28H30FN3O2 — CID 67047141

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5cccc(F)c5)CC4)c3c2)cc1OC
InChIInChI=1S/C28H30FN3O2/c1-33-27-10-9-22(16-28(27)34-2)18-31-19-23-6-4-8-26(25(23)20-31)32-13-11-30(12-14-32)17-21-5-3-7-24(29)15-21/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3
InChIKeyKRFUOKWLOOMUOB-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.17
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole (PubChem CID 67047141) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole
PubChem CID67047141
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5cccc(F)c5)CC4)c3c2)cc1OC
InChIInChI=1S/C28H30FN3O2/c1-33-27-10-9-22(16-28(27)34-2)18-31-19-23-6-4-8-26(25(23)20-31)32-13-11-30(12-14-32)17-21-5-3-7-24(29)15-21/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3
InChIKeyKRFUOKWLOOMUOB-UHFFFAOYSA-N
XLogP5.17
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole (CID 67047141) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole is COc1ccc(Cn2cc3cccc(N4CCN(Cc5cccc(F)c5)CC4)c3c2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole?
The InChIKey is KRFUOKWLOOMUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-33-27-10-9-22(16-28(27)34-2)18-31-19-23-6-4-8-26(25(23)20-31)32-13-11-30(12-14-32)17-21-5-3-7-24(29)15-21/h3-10,15-16,19-20H,11-14,17-18H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole has a molecular weight of 459.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]isoindole is sourced from PubChem (CID 67047141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).