3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide

C18H14BrFN2O3 — CID 30433144

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H14BrFN2O3/c19-12-3-6-14-15(9-12)18(25)22(17(14)24)8-7-16(23)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,23)
InChIKeyYNPLCILLJBHDCM-UHFFFAOYSA-N
MW405.22 g/mol
LogP2.89
Rot. Bonds5

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 30433144) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID30433144
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H14BrFN2O3/c19-12-3-6-14-15(9-12)18(25)22(17(14)24)8-7-16(23)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,23)
InChIKeyYNPLCILLJBHDCM-UHFFFAOYSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(furan-3-ylmethyl)butanamide
CID 55703106
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 30425605
3-(2,5-dioxopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 75295671
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 113201465
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
3-(1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2712696
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108890008
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
CID 55797494
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
N-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 97199289
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55721827

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide (CID 30433144) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is YNPLCILLJBHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c19-12-3-6-14-15(9-12)18(25)22(17(14)24)8-7-16(23)21-10-11-1-4-13(20)5-2-11/h1-6,9H,7-8,10H2,(H,21,23).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 405.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 30433144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).