N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide

C21H15BrN2O3 — CID 3373334

IUPACN-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O3/c22-14-6-3-7-15(12-14)23-18(25)10-11-24-20(26)16-8-1-4-13-5-2-9-17(19(13)16)21(24)27/h1-9,12H,10-11H2,(H,23,25)
InChIKeyXLCUDPVEKFDOKR-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.23
Rot. Bonds4

About N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide

N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide (PubChem CID 3373334) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
PubChem CID3373334
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC NameN-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O3/c22-14-6-3-7-15(12-14)23-18(25)10-11-24-20(26)16-8-1-4-13-5-2-9-17(19(13)16)21(24)27/h1-9,12H,10-11H2,(H,23,25)
InChIKeyXLCUDPVEKFDOKR-UHFFFAOYSA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.23
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-(3-bromophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9191641
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
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
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(9H-fluoren-2-yl)butanamide
CID 39864050
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
N-(3-bromophenyl)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 112795371
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
4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]-2-methylbenzamide
CID 56517069
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide
CID 55833342

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The IUPAC name of N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide (CID 3373334) is N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
The InChIKey is XLCUDPVEKFDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-14-6-3-7-15(12-14)23-18(25)10-11-24-20(26)16-8-1-4-13-5-2-9-17(19(13)16)21(24)27/h1-9,12H,10-11H2,(H,23,25).
What are the key properties of N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide?
N-(3-bromophenyl)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide has a molecular weight of 423.27 g/mol, XLogP of 4.23, 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-dioxobenzo[de]isoquinolin-2-yl)propanamide is sourced from PubChem (CID 3373334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).