5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione

C21H19BrN2O3 — CID 30425885

IUPAC5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19BrN2O3/c22-15-9-10-16-17(13-15)21(27)24(20(16)26)12-4-8-19(25)23-11-3-6-14-5-1-2-7-18(14)23/h1-2,5,7,9-10,13H,3-4,6,8,11-12H2
InChIKeyFWFNXWQKFDLVJS-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.80
Rot. Bonds4

About 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione

5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 30425885) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID30425885
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C21H19BrN2O3/c22-15-9-10-16-17(13-15)21(27)24(20(16)26)12-4-8-19(25)23-11-3-6-14-5-1-2-7-18(14)23/h1-2,5,7,9-10,13H,3-4,6,8,11-12H2
InChIKeyFWFNXWQKFDLVJS-UHFFFAOYSA-N
XLogP3.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-bromo-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 30429389
5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 60581553
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
2-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 2906615
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 46789772
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108873569
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
3-(3-bromoanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 109034965
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 30425885) is 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is FWFNXWQKFDLVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c22-15-9-10-16-17(13-15)21(27)24(20(16)26)12-4-8-19(25)23-11-3-6-14-5-1-2-7-18(14)23/h1-2,5,7,9-10,13H,3-4,6,8,11-12H2.
What are the key properties of 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 427.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 30425885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).