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

C23H27FN2O — CID 174442297

IUPAC2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O/c24-21-7-5-18(6-8-21)9-12-25-13-10-19(11-14-25)15-26-16-20-3-1-2-4-22(20)23(26)17-27/h1-8,17,19,23H,9-16H2
InChIKeyJXIIULXGRVSUAQ-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.84
Rot. Bonds6

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

2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174442297) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174442297
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O/c24-21-7-5-18(6-8-21)9-12-25-13-10-19(11-14-25)15-26-16-20-3-1-2-4-22(20)23(26)17-27/h1-8,17,19,23H,9-16H2
InChIKeyJXIIULXGRVSUAQ-UHFFFAOYSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-Dihydroisoindol-2-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
CID 72888102
7-fluoro-1-phenyl-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 177642806
1-(4-fluorophenyl)-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 177643922
2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
2-(8-Benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-fluorobenzaldehyde
CID 20513796
(3R)-1-[2-(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-3-phenylpiperidin-2-one
CID 45274612
1-[2-(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-3-phenylpiperidin-2-one
CID 45275497
2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-fluoro-2-methylphenyl)acetamide
CID 59570513
(R)-2-Dibenzylamino-3-(2-fluoro-phenyl)-propionaldehyde
CID 59799850
2-[4-(1,3-Dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 66685720
1-[2-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]-3-methyl-3-phenylpiperidin-2-one
CID 67358686
(3S)-1-[2-(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-3-phenylpiperidin-2-one
CID 67446405

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174442297) is 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is JXIIULXGRVSUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O/c24-21-7-5-18(6-8-21)9-12-25-13-10-19(11-14-25)15-26-16-20-3-1-2-4-22(20)23(26)17-27/h1-8,17,19,23H,9-16H2.
What are the key properties of 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 366.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174442297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).