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

C29H28FN3O3 — CID 26396853

IUPAC2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESC=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1
InChIInChI=1S/C29H28FN3O3/c1-2-18-36-26-13-6-4-9-22(26)19-31-14-16-32(17-15-31)25-12-7-10-23-27(25)29(35)33(28(23)34)20-21-8-3-5-11-24(21)30/h2-13H,1,14-20H2
InChIKeyKHNBZXAXCVBSHK-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.51
Rot. Bonds8

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

2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 26396853) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID26396853
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESC=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1
InChIInChI=1S/C29H28FN3O3/c1-2-18-36-26-13-6-4-9-22(26)19-31-14-16-32(17-15-31)25-12-7-10-23-27(25)29(35)33(28(23)34)20-21-8-3-5-11-24(21)30/h2-13H,1,14-20H2
InChIKeyKHNBZXAXCVBSHK-UHFFFAOYSA-N
XLogP4.51
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45251308
4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
CID 42171346
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
2-(1-benzothiophen-2-ylmethyl)-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26360594
ethane;2-[(2E,3Z,5E)-2-ethylidene-6-methoxy-5-methylhexa-3,5-dienyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;fluoromethane;methylcyclopropane
CID 143506720
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (CID 26396853) is 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is C=CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccccc2F)C3=O)CC1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is KHNBZXAXCVBSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-2-18-36-26-13-6-4-9-22(26)19-31-14-16-32(17-15-31)25-12-7-10-23-27(25)29(35)33(28(23)34)20-21-8-3-5-11-24(21)30/h2-13H,1,14-20H2.
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 485.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26396853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).