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

C27H26FN3O3 — CID 42381762

IUPAC4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5F)CC4)c3C2=O)cc1
InChIInChI=1S/C27H26FN3O3/c1-34-21-11-9-19(10-12-21)17-31-26(32)22-6-4-8-24(25(22)27(31)33)30-15-13-29(14-16-30)18-20-5-2-3-7-23(20)28/h2-12H,13-18H2,1H3
InChIKeyCQSNVVKVTSSOJH-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.95
Rot. Bonds6

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

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 42381762) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID42381762
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5F)CC4)c3C2=O)cc1
InChIInChI=1S/C27H26FN3O3/c1-34-21-11-9-19(10-12-21)17-31-26(32)22-6-4-8-24(25(22)27(31)33)30-15-13-29(14-16-30)18-20-5-2-3-7-23(20)28/h2-12H,13-18H2,1H3
InChIKeyCQSNVVKVTSSOJH-UHFFFAOYSA-N
XLogP3.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione (CID 42381762) is 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5F)CC4)c3C2=O)cc1.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is CQSNVVKVTSSOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-34-21-11-9-19(10-12-21)17-31-26(32)22-6-4-8-24(25(22)27(31)33)30-15-13-29(14-16-30)18-20-5-2-3-7-23(20)28/h2-12H,13-18H2,1H3.
What are the key properties of 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione?
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 459.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 42381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).