3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one

C17H17BrFNO — CID 70063764

IUPAC3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one
SMILESO=C(CCN1CC2=CC=CCC2C1)c1ccc(F)cc1Br
InChIInChI=1S/C17H17BrFNO/c18-16-9-14(19)5-6-15(16)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13H,4,7-8,10-11H2
InChIKeyZMLUEWXOFPHEJA-UHFFFAOYSA-N
MW350.23 g/mol
LogP3.98
Rot. Bonds4

About 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one

3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one (PubChem CID 70063764) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one
PubChem CID70063764
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one
SMILESO=C(CCN1CC2=CC=CCC2C1)c1ccc(F)cc1Br
InChIInChI=1S/C17H17BrFNO/c18-16-9-14(19)5-6-15(16)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13H,4,7-8,10-11H2
InChIKeyZMLUEWXOFPHEJA-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
CID 164966859
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
CID 146417198
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79404118
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60668704
2-bromo-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79318747
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
2-bromo-N-cyclopropyl-N-ethyl-4-fluorobenzamide
CID 43243374
2-bromo-4-fluorobenzohydrazide
CID 16780865
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564487

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one (CID 70063764) is 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one is O=C(CCN1CC2=CC=CCC2C1)c1ccc(F)cc1Br.
What is the InChIKey of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one?
The InChIKey is ZMLUEWXOFPHEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-16-9-14(19)5-6-15(16)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13H,4,7-8,10-11H2.
What are the key properties of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one?
3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one has a molecular weight of 350.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(2-bromo-4-fluorophenyl)propan-1-one is sourced from PubChem (CID 70063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).