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

C22H23BrClFN2O2 — CID 21078239

IUPAC5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2.ClH/c23-18-3-6-20-17(11-18)13-26(22(20)28)12-15-7-9-25(10-8-15)14-21(27)16-1-4-19(24)5-2-16;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyJTSPTHGAVSMGTM-UHFFFAOYSA-N
MW481.79 g/mol
LogP4.56
Rot. Bonds5

About 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078239) has the molecular formula C22H23BrClFN2O2 and a molecular weight of 481.79 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078239
Molecular FormulaC22H23BrClFN2O2
Molecular Weight481.79 g/mol
Exact Mass480.06
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2.ClH/c23-18-3-6-20-17(11-18)13-26(22(20)28)12-15-7-9-25(10-8-15)14-21(27)16-1-4-19(24)5-2-16;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyJTSPTHGAVSMGTM-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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078239) is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is Cl.O=C(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is JTSPTHGAVSMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2.ClH/c23-18-3-6-20-17(11-18)13-26(22(20)28)12-15-7-9-25(10-8-15)14-21(27)16-1-4-19(24)5-2-16;/h1-6,11,15H,7-10,12-14H2;1H.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
5-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 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).