5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C22H19BrF2N2O4 — CID 60581553

IUPAC5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2cccc(OC(F)F)c21
InChIInChI=1S/C22H19BrF2N2O4/c23-14-8-9-15-16(12-14)21(30)27(20(15)29)11-3-7-18(28)26-10-2-5-13-4-1-6-17(19(13)26)31-22(24)25/h1,4,6,8-9,12,22H,2-3,5,7,10-11H2
InChIKeyVOPFROQEKHEQFJ-UHFFFAOYSA-N
MW493.30 g/mol
LogP4.41
Rot. Bonds6

About 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione

5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 60581553) has the molecular formula C22H19BrF2N2O4 and a molecular weight of 493.30 g/mol. Its IUPAC name is 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID60581553
Molecular FormulaC22H19BrF2N2O4
Molecular Weight493.30 g/mol
Exact Mass492.05
IUPAC Name5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2cccc(OC(F)F)c21
InChIInChI=1S/C22H19BrF2N2O4/c23-14-8-9-15-16(12-14)21(30)27(20(15)29)11-3-7-18(28)26-10-2-5-13-4-1-6-17(19(13)26)31-22(24)25/h1,4,6,8-9,12,22H,2-3,5,7,10-11H2
InChIKeyVOPFROQEKHEQFJ-UHFFFAOYSA-N
XLogP4.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 30425885
1-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 86798226
5-bromo-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 30429389
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55722387
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
2-(4-bromo-2-fluorophenoxy)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43066673
1-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 60581587
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55385257
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 60581553) is 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CCCC(=O)N1CCCc2cccc(OC(F)F)c21.
What is the InChIKey of 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is VOPFROQEKHEQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O4/c23-14-8-9-15-16(12-14)21(30)27(20(15)29)11-3-7-18(28)26-10-2-5-13-4-1-6-17(19(13)26)31-22(24)25/h1,4,6,8-9,12,22H,2-3,5,7,10-11H2.
What are the key properties of 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 493.30 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[8-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 60581553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).