4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

C28H27F2N3O4 — CID 23627613

IUPAC4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5F)CC4)c3C2=O)cc1OC
InChIInChI=1S/C28H27F2N3O4/c1-36-24-10-9-18(15-25(24)37-2)16-33-27(34)19-5-3-8-23(26(19)28(33)35)32-13-11-31(12-14-32)17-20-21(29)6-4-7-22(20)30/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyWPRDJOXSKKQDNA-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.10
Rot. Bonds7

About 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 23627613) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID23627613
Molecular FormulaC28H27F2N3O4
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5F)CC4)c3C2=O)cc1OC
InChIInChI=1S/C28H27F2N3O4/c1-36-24-10-9-18(15-25(24)37-2)16-33-27(34)19-5-3-8-23(26(19)28(33)35)32-13-11-31(12-14-32)17-20-21(29)6-4-7-22(20)30/h3-10,15H,11-14,16-17H2,1-2H3
InChIKeyWPRDJOXSKKQDNA-UHFFFAOYSA-N
XLogP4.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (CID 23627613) is 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5c(F)cccc5F)CC4)c3C2=O)cc1OC.
What is the InChIKey of 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is WPRDJOXSKKQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-36-24-10-9-18(15-25(24)37-2)16-33-27(34)19-5-3-8-23(26(19)28(33)35)32-13-11-31(12-14-32)17-20-21(29)6-4-7-22(20)30/h3-10,15H,11-14,16-17H2,1-2H3.
What are the key properties of 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?
4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 507.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 23627613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).