[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride

C24H27BrClFN2O3 — CID 21078303

IUPAC[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride
SMILESCC(=O)OC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C24H26BrFN2O3.ClH/c1-16(29)31-23(18-2-5-21(26)6-3-18)15-27-10-8-17(9-11-27)13-28-14-19-12-20(25)4-7-22(19)24(28)30;/h2-7,12,17,23H,8-11,13-15H2,1H3;1H
InChIKeyKRULIVTZBQSOJI-UHFFFAOYSA-N
MW525.85 g/mol
LogP4.98
Rot. Bonds6

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

[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride (PubChem CID 21078303) has the molecular formula C24H27BrClFN2O3 and a molecular weight of 525.85 g/mol. Its IUPAC name is [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride.

Molecular Properties

Compound Name[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride
PubChem CID21078303
Molecular FormulaC24H27BrClFN2O3
Molecular Weight525.85 g/mol
Exact Mass524.09
IUPAC Name[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride
SMILESCC(=O)OC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C24H26BrFN2O3.ClH/c1-16(29)31-23(18-2-5-21(26)6-3-18)15-27-10-8-17(9-11-27)13-28-14-19-12-20(25)4-7-22(19)24(28)30;/h2-7,12,17,23H,8-11,13-15H2,1H3;1H
InChIKeyKRULIVTZBQSOJI-UHFFFAOYSA-N
XLogP4.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078241
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078276
5-fluoro-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078262
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
[2-(4-fluorophenyl)-1-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]propan-2-yl] propanoate
CID 129062513
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate
CID 69236553
2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078142
5-bromo-2-[(3-phenylmethoxycyclobutyl)methyl]-3H-isoindol-1-one
CID 23158319
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
CID 67307314
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride?
The IUPAC name of [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride (CID 21078303) is [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride.
What is the SMILES notation for [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride?
The canonical SMILES for [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride is CC(=O)OC(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1.Cl.
What is the InChIKey of [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride?
The InChIKey is KRULIVTZBQSOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O3.ClH/c1-16(29)31-23(18-2-5-21(26)6-3-18)15-27-10-8-17(9-11-27)13-28-14-19-12-20(25)4-7-22(19)24(28)30;/h2-7,12,17,23H,8-11,13-15H2,1H3;1H.
What are the key properties of [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride?
[2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride has a molecular weight of 525.85 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-bromo-3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethyl] acetate;hydrochloride is sourced from PubChem (CID 21078303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).