N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

C18H15BrN2O3 — CID 9191641

IUPACN-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H15BrN2O3/c19-13-5-3-6-14(11-13)20-16(22)8-9-21-17(23)10-12-4-1-2-7-15(12)18(21)24/h1-7,11H,8-10H2,(H,20,22)
InChIKeyFGWHTCDRJHLKSW-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.00
Rot. Bonds4

About N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (PubChem CID 9191641) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
PubChem CID9191641
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC NameN-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H15BrN2O3/c19-13-5-3-6-14(11-13)20-16(22)8-9-21-17(23)10-12-4-1-2-7-15(12)18(21)24/h1-7,11H,8-10H2,(H,20,22)
InChIKeyFGWHTCDRJHLKSW-UHFFFAOYSA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.00
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

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 3373334
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
3-[5-[3-[3-(3-bromoanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-bromophenyl)propanamide
CID 4756036
1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 9317894
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-[3-[(2-cyanoacetyl)amino]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922697
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9192706
N-(3-bromophenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 8014767
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51553728

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (CID 9191641) is N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is O=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The InChIKey is FGWHTCDRJHLKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-13-5-3-6-14(11-13)20-16(22)8-9-21-17(23)10-12-4-1-2-7-15(12)18(21)24/h1-7,11H,8-10H2,(H,20,22).
What are the key properties of N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide has a molecular weight of 387.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9191641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).