3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide

C26H21BrN2O5 — CID 46870640

IUPAC3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide
SMILESCN1CCc2cc3c(cc2C1C1OC(=O)c2cc(NC(=O)c4cccc(Br)c4)ccc21)OCO3
InChIInChI=1S/C26H21BrN2O5/c1-29-8-7-14-10-21-22(33-13-32-21)12-19(14)23(29)24-18-6-5-17(11-20(18)26(31)34-24)28-25(30)15-3-2-4-16(27)9-15/h2-6,9-12,23-24H,7-8,13H2,1H3,(H,28,30)
InChIKeyOEXVXQMJVZPBMI-UHFFFAOYSA-N
MW521.37 g/mol
LogP4.87
Rot. Bonds3

About 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide

3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide (PubChem CID 46870640) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide
PubChem CID46870640
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide
SMILESCN1CCc2cc3c(cc2C1C1OC(=O)c2cc(NC(=O)c4cccc(Br)c4)ccc21)OCO3
InChIInChI=1S/C26H21BrN2O5/c1-29-8-7-14-10-21-22(33-13-32-21)12-19(14)23(29)24-18-6-5-17(11-20(18)26(31)34-24)28-25(30)15-3-2-4-16(27)9-15/h2-6,9-12,23-24H,7-8,13H2,1H3,(H,28,30)
InChIKeyOEXVXQMJVZPBMI-UHFFFAOYSA-N
XLogP4.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide with MolForge

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Related Compounds

(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide
CID 44595768
3-bromo-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]benzamide
CID 110358428
6-(furan-2-ylmethylamino)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 44596048
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
3-[(3-bromobenzoyl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 112834244
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrocyclopenta[g][1,3]benzodioxol-7-one
CID 162812198
3-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27656057
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
3-bromo-N-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzamide
CID 70248516

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide (CID 46870640) is 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide is CN1CCc2cc3c(cc2C1C1OC(=O)c2cc(NC(=O)c4cccc(Br)c4)ccc21)OCO3.
What is the InChIKey of 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide?
The InChIKey is OEXVXQMJVZPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-29-8-7-14-10-21-22(33-13-32-21)12-19(14)23(29)24-18-6-5-17(11-20(18)26(31)34-24)28-25(30)15-3-2-4-16(27)9-15/h2-6,9-12,23-24H,7-8,13H2,1H3,(H,28,30).
What are the key properties of 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide?
3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide has a molecular weight of 521.37 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]benzamide is sourced from PubChem (CID 46870640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).