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

C23H25FN2O2 — CID 174442393

IUPAC2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-7-5-18(6-8-20)23(28)15-25-11-9-17(10-12-25)13-26-14-19-3-1-2-4-21(19)22(26)16-27/h1-8,16-17,22H,9-15H2
InChIKeyNEMHOHZOBYYOMO-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.48
Rot. Bonds6

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

2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174442393) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174442393
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-7-5-18(6-8-20)23(28)15-25-11-9-17(10-12-25)13-26-14-19-3-1-2-4-21(19)22(26)16-27/h1-8,16-17,22H,9-15H2
InChIKeyNEMHOHZOBYYOMO-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.48
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

2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456400
5-chloro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456431
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-4-nitro-1,3-dihydroisoindole-1-carbaldehyde
CID 174456576
2-[[1-[2-(2-aminophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442326
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
N-(4-fluorophenyl)-2-[4-[(1-hydroxy-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]acetamide;hydrochloride
CID 174442365
2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456471
[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl carbamate
CID 175555428
N-(4-fluorophenyl)-3-[4-[(1-hydroxy-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]propanamide;hydrochloride
CID 174442389
4-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078226
2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456438
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078276

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174442393) is 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is NEMHOHZOBYYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-20-7-5-18(6-8-20)23(28)15-25-11-9-17(10-12-25)13-26-14-19-3-1-2-4-21(19)22(26)16-27/h1-8,16-17,22H,9-15H2.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 380.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174442393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).