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

C22H24BrFN2O — CID 21078241

IUPAC5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24BrFN2O/c23-19-3-6-21-18(13-19)15-26(22(21)27)14-17-8-11-25(12-9-17)10-7-16-1-4-20(24)5-2-16/h1-6,13,17H,7-12,14-15H2
InChIKeyZNPMUCXRTPCFKM-UHFFFAOYSA-N
MW431.35 g/mol
LogP4.50
Rot. Bonds5

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

5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078241) has the molecular formula C22H24BrFN2O and a molecular weight of 431.35 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078241
Molecular FormulaC22H24BrFN2O
Molecular Weight431.35 g/mol
Exact Mass430.11
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24BrFN2O/c23-19-3-6-21-18(13-19)15-26(22(21)27)14-17-8-11-25(12-9-17)10-7-16-1-4-20(24)5-2-16/h1-6,13,17H,7-12,14-15H2
InChIKeyZNPMUCXRTPCFKM-UHFFFAOYSA-N
XLogP4.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-(2-(1-Benzylpiperidin-4-yl)ethyl)isoindolin-1-one
CID 9974154
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
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595
4-Bromo-N-methylphthalimide
CID 790105
2-(2-(1-Benzylpiperidin-4-yl)ethyl)isoindoline-1,3-dione
CID 9997900
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride
CID 14553407
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746376
(E)-N-[4-[2-(5-bromo-1,3-dihydroisoindol-2-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
CID 44374411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078241) is 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is ZNPMUCXRTPCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O/c23-19-3-6-21-18(13-19)15-26(22(21)27)14-17-8-11-25(12-9-17)10-7-16-1-4-20(24)5-2-16/h1-6,13,17H,7-12,14-15H2.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 431.35 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).