2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

C22H20BrFN2O3 — CID 118309887

IUPAC2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2cc(F)ccc2Br)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20BrFN2O3/c1-13-5-4-10-25(22(29)17-11-14(24)8-9-18(17)23)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3
InChIKeyXZOQIJMKLHXVBN-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.13
Rot. Bonds3

About 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione

2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118309887) has the molecular formula C22H20BrFN2O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118309887
Molecular FormulaC22H20BrFN2O3
Molecular Weight459.32 g/mol
Exact Mass458.06
IUPAC Name2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2cc(F)ccc2Br)C1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20BrFN2O3/c1-13-5-4-10-25(22(29)17-11-14(24)8-9-18(17)23)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3
InChIKeyXZOQIJMKLHXVBN-UHFFFAOYSA-N
XLogP4.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
2-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 660902
N-{4-[4-(diphenylmethyl)piperazin-1-yl]butyl}isoindolin-1,3-dione
CID 2822063
2-(2-(4-Benzylpiperazin-1-yl)ethyl)isoindoline-1,3-dione
CID 2823237
2-(4-(4-Benzylpiperazin-1-yl)butyl)isoindoline-1,3-dione
CID 18790313
N-[3-(4-benzyl-1-piperazinyl)propyl]phthalimide
CID 19068116
2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943089
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131986901
2-[3-Oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 1350975
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N,N-diethyl-3-phenyl-propionamide
CID 3107271

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione (CID 118309887) is 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is CC1CCCN(C(=O)c2cc(F)ccc2Br)C1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is XZOQIJMKLHXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O3/c1-13-5-4-10-25(22(29)17-11-14(24)8-9-18(17)23)19(13)12-26-20(27)15-6-2-3-7-16(15)21(26)28/h2-3,6-9,11,13,19H,4-5,10,12H2,1H3.
What are the key properties of 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 459.32 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118309887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).