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

C23H24F2N2O2 — CID 174442358

IUPAC6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cc(F)ccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O2/c24-19-4-1-17(2-5-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-3-6-20(25)11-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyKDGOGMPXIYKERF-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.62
Rot. Bonds6

About 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174442358) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174442358
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cc(F)ccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24F2N2O2/c24-19-4-1-17(2-5-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-3-6-20(25)11-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2
InChIKeyKDGOGMPXIYKERF-UHFFFAOYSA-N
XLogP3.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.62
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-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
4-(1,3-Dihydro-isoindol-2-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 6603184
Roluperidone Hydrochloride
CID 21078080
4-(1,3-dihydro-2H-isoindol-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 653885
2Dvr9gxf46
CID 10385105
4-Fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]isoindole-1,3-dione
CID 10453462
roluperidone hydrochloride anhydrous
CID 21078079
2-[1-(4-Fluorophenyl)-3-oxo-3-(piperidin-1-YL)propyl]-2,3-dihydro-1H-isoindol-1-one
CID 45106615
2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134787589
Sdccgsbi-0662932.P001
CID 134788337
[1-(4-Fluorobenzoyl)pyrrolidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134794113
[1-(2-Fluorobenzoyl)pyrrolidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134795256

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174442358) is 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cc(F)ccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is KDGOGMPXIYKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-19-4-1-17(2-5-19)23(29)14-26-9-7-16(8-10-26)12-27-13-18-3-6-20(25)11-21(18)22(27)15-28/h1-6,11,15-16,22H,7-10,12-14H2.
What are the key properties of 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 398.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174442358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).