5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C20H17BrFN3O3 — CID 110839302

IUPAC5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17BrFN3O3/c21-13-1-6-16-17(11-13)20(28)25(19(16)27)12-18(26)24-9-7-23(8-10-24)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2
InChIKeyQQRAXXYXQABKFU-UHFFFAOYSA-N
MW446.28 g/mol
LogP2.53
Rot. Bonds3

About 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 110839302) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID110839302
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H17BrFN3O3/c21-13-1-6-16-17(11-13)20(28)25(19(16)27)12-18(26)24-9-7-23(8-10-24)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2
InChIKeyQQRAXXYXQABKFU-UHFFFAOYSA-N
XLogP2.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 52.53
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

5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
5-bromo-2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108742586
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 9207226
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 110839302) is 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is QQRAXXYXQABKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c21-13-1-6-16-17(11-13)20(28)25(19(16)27)12-18(26)24-9-7-23(8-10-24)15-4-2-14(22)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 446.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 110839302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).