5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C23H24BrFN2O2 — CID 174456447

IUPAC5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(Br)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-19-3-6-21-18(11-19)13-27(22(21)15-28)12-16-7-9-26(10-8-16)14-23(29)17-1-4-20(25)5-2-17/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyRUXQINPUSAWEJZ-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.24
Rot. Bonds6

About 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456447) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456447
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccc(Br)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-19-3-6-21-18(11-19)13-27(22(21)15-28)12-16-7-9-26(10-8-16)14-23(29)17-1-4-20(25)5-2-17/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyRUXQINPUSAWEJZ-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4,6-dibromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078224
4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078226
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078238
5-bromo-2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078241
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078275
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-nitrosoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 91138784
1-(4-Fluorophenyl)-2-[4-[(1-methyl-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]ethanone
CID 147099059
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-1,3,4,10b-tetrahydropyrazino[1,2-b]isoindol-6-one
CID 156654020
6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167554636
(2E)-2-[(1-benzyl-4-fluoropiperidin-4-yl)methylidene]-5-bromo-3H-inden-1-one
CID 168158717
5-bromo-2-[[4-fluoro-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylidene]-3H-inden-1-one
CID 169722134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456447) is 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccc(Br)cc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is RUXQINPUSAWEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c24-19-3-6-21-18(11-19)13-27(22(21)15-28)12-16-7-9-26(10-8-16)14-23(29)17-1-4-20(25)5-2-17/h1-6,11,15-16,22H,7-10,12-14H2.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 459.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).