6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

C22H23BrClFN2O2 — CID 21078276

IUPAC6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3ccc(Br)cc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2.ClH/c23-18-4-1-17-13-26(22(28)20(17)11-18)12-15-7-9-25(10-8-15)14-21(27)16-2-5-19(24)6-3-16;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyFRRSZKDXNOUDRJ-UHFFFAOYSA-N
MW481.79 g/mol
LogP4.56
Rot. Bonds5

About 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078276) has the molecular formula C22H23BrClFN2O2 and a molecular weight of 481.79 g/mol. Its IUPAC name is 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078276
Molecular FormulaC22H23BrClFN2O2
Molecular Weight481.79 g/mol
Exact Mass480.06
IUPAC Name6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3ccc(Br)cc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2.ClH/c23-18-4-1-17-13-26(22(28)20(17)11-18)12-15-7-9-25(10-8-15)14-21(27)16-2-5-19(24)6-3-16;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyFRRSZKDXNOUDRJ-UHFFFAOYSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride with MolForge

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Related Compounds

5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078239
4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078226
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078241
[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride
CID 21078303
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 87800697

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078276) is 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is Cl.O=C(CN1CCC(CN2Cc3ccc(Br)cc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is FRRSZKDXNOUDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2.ClH/c23-18-4-1-17-13-26(22(28)20(17)11-18)12-15-7-9-25(10-8-15)14-21(27)16-2-5-19(24)6-3-16;/h1-6,11,15H,7-10,12-14H2;1H.
What are the key properties of 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 481.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).