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

C22H22BrFN2O2 — CID 21078238

IUPAC5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2/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
InChIKeyZYJABYHYSDMLHQ-UHFFFAOYSA-N
MW445.33 g/mol
LogP4.14
Rot. Bonds5

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

5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078238) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078238
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3cc(Br)ccc3C2=O)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN2O2/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
InChIKeyZYJABYHYSDMLHQ-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
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
Roluperidone Hydrochloride
CID 21078080
(1-(4-Bromobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906252
(1-(3-Bromobenzoyl)piperidin-4-yl)(4-fluorophenyl)methanone
CID 46906379
2-[2-(4-bromophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 280603
2Dvr9gxf46
CID 10385105
4-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione
CID 10453462
5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
3-(5-Bromo-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 164890659

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?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078238) is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is 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?
The InChIKey is ZYJABYHYSDMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2/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.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 445.33 g/mol, XLogP of 4.14, 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 is sourced from PubChem (CID 21078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).