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

C23H24BrFN2O2 — CID 174456434

IUPAC4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(Br)c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-21-3-1-2-19-20(21)13-27(22(19)15-28)12-16-8-10-26(11-9-16)14-23(29)17-4-6-18(25)7-5-17/h1-7,15-16,22H,8-14H2
InChIKeyKRZJVJQPYVEVPF-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.24
Rot. Bonds6

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

4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456434) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456434
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Name4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cccc(Br)c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-21-3-1-2-19-20(21)13-27(22(19)15-28)12-16-8-10-26(11-9-16)14-23(29)17-4-6-18(25)7-5-17/h1-7,15-16,22H,8-14H2
InChIKeyKRZJVJQPYVEVPF-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
7-bromo-2-(1-cyclohexylpiperidin-4-yl)-5-fluoro-2,3-dihydro-1H-isoindol-1-one
CID 67194237
7-Bromo-2-(1-cyclohexylpiperidin-4-yl)-5-fluoro-3-methyl-2,3-dihydro-1H-isoindol-1-one
CID 68314590
2-(((2S,3R)-1-(2-Bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl)methyl)isoindoline-1,3-dione
CID 117727955
2-[[1-(2-Bromo-5-fluorobenzoyl)-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 118309887
1-(4-Fluorophenyl)-2-[4-[(1-methyl-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]ethanone
CID 147099059
6-bromo-2-[1-(3-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167554636
6-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442358

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456434) is 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cccc(Br)c2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is KRZJVJQPYVEVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c24-21-3-1-2-19-20(21)13-27(22(19)15-28)12-16-8-10-26(11-9-16)14-23(29)17-4-6-18(25)7-5-17/h1-7,15-16,22H,8-14H2.
What are the key properties of 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
4-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 4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).