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

C23H24BrFN2O2 — CID 174456464

IUPAC1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Br)c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-23(16-28)21-4-2-1-3-19(21)14-27(23)13-17-9-11-26(12-10-17)15-22(29)18-5-7-20(25)8-6-18/h1-8,16-17H,9-15H2
InChIKeyNXPRFFCPBSIDKM-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.98
Rot. Bonds6

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

1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde (PubChem CID 174456464) has the molecular formula C23H24BrFN2O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde
PubChem CID174456464
Molecular FormulaC23H24BrFN2O2
Molecular Weight459.36 g/mol
Exact Mass458.10
IUPAC Name1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Br)c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrFN2O2/c24-23(16-28)21-4-2-1-3-19(21)14-27(23)13-17-9-11-26(12-10-17)15-22(29)18-5-7-20(25)8-6-18/h1-8,16-17H,9-15H2
InChIKeyNXPRFFCPBSIDKM-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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
roluperidone hydrochloride anhydrous
CID 21078079
4-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 17839004
5-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077950
2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078037
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
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078275
6-fluoro-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078279
2-[4-(1,3-Dihydroisoindol-2-ylmethyl)piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 66685720
2-[[[1-[2-(4-Fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl-methylamino]methyl]benzaldehyde
CID 88553104
2-[4-[(4-Fluoro-1,3-dihydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 118607492

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde?
The IUPAC name of 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde (CID 174456464) is 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde is O=CC1(Br)c2ccccc2CN1CC1CCN(CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde?
The InChIKey is NXPRFFCPBSIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O2/c24-23(16-28)21-4-2-1-3-19(21)14-27(23)13-17-9-11-26(12-10-17)15-22(29)18-5-7-20(25)8-6-18/h1-8,16-17H,9-15H2.
What are the key properties of 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde?
1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde has a molecular weight of 459.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174456464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).