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

C28H26FN3O2 — CID 42171346

IUPAC4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(C4Cc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1F
InChIInChI=1S/C28H26FN3O2/c29-24-10-4-3-8-21(24)18-32-27(33)23-9-5-11-25(26(23)28(32)34)31-14-12-30(13-15-31)22-16-19-6-1-2-7-20(19)17-22/h1-11,22H,12-18H2
InChIKeyITBNQVJBYLUYKR-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.91
Rot. Bonds4

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

4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 42171346) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
PubChem CID42171346
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(C4Cc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1F
InChIInChI=1S/C28H26FN3O2/c29-24-10-4-3-8-21(24)18-32-27(33)23-9-5-11-25(26(23)28(32)34)31-14-12-30(13-15-31)22-16-19-6-1-2-7-20(19)17-22/h1-11,22H,12-18H2
InChIKeyITBNQVJBYLUYKR-UHFFFAOYSA-N
XLogP3.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-(4-cyclopentylpiperazin-1-yl)isoindole-1,3-dione
CID 42484756
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 42213718
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
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42484794
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
1-[(2-fluorophenyl)methyl]-3-methyliminoindol-2-one
CID 142023691
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 28881531

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione (CID 42171346) is 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(C4Cc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1F.
What is the InChIKey of 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is ITBNQVJBYLUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-24-10-4-3-8-21(24)18-32-27(33)23-9-5-11-25(26(23)28(32)34)31-14-12-30(13-15-31)22-16-19-6-1-2-7-20(19)17-22/h1-11,22H,12-18H2.
What are the key properties of 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione?
4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 455.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 42171346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).