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

C27H26FN3O3 — CID 42481187

IUPAC2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c1
InChIInChI=1S/C27H26FN3O3/c1-34-21-8-4-6-19(16-21)17-29-12-14-30(15-13-29)24-11-5-9-22-25(24)27(33)31(26(22)32)18-20-7-2-3-10-23(20)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyLCZYZNQRQANEKI-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.95
Rot. Bonds6

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

2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42481187) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID42481187
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c1
InChIInChI=1S/C27H26FN3O3/c1-34-21-8-4-6-19(16-21)17-29-12-14-30(15-13-29)24-11-5-9-22-25(24)27(33)31(26(22)32)18-20-7-2-3-10-23(20)28/h2-11,16H,12-15,17-18H2,1H3
InChIKeyLCZYZNQRQANEKI-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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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-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
CID 42171346
1-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 17023570
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione (CID 42481187) is 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is LCZYZNQRQANEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-34-21-8-4-6-19(16-21)17-29-12-14-30(15-13-29)24-11-5-9-22-25(24)27(33)31(26(22)32)18-20-7-2-3-10-23(20)28/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]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 2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42481187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).