7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile

C18H9BrClFN4O2 — CID 177201794

IUPAC7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
SMILESCN1C2=NC(=O)CN2c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C18H9BrClFN4O2/c1-24-16-10(6-22)15(17(27)9-4-8(21)2-3-12(9)20)11(19)5-13(16)25-7-14(26)23-18(24)25/h2-5H,7H2,1H3
InChIKeyOOBINGVDBFPQJY-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.50
Rot. Bonds2

About 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile

7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile (PubChem CID 177201794) has the molecular formula C18H9BrClFN4O2 and a molecular weight of 447.65 g/mol. Its IUPAC name is 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
PubChem CID177201794
Molecular FormulaC18H9BrClFN4O2
Molecular Weight447.65 g/mol
Exact Mass445.96
IUPAC Name7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile
SMILESCN1C2=NC(=O)CN2c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
InChIInChI=1S/C18H9BrClFN4O2/c1-24-16-10(6-22)15(17(27)9-4-8(21)2-3-12(9)20)11(19)5-13(16)25-7-14(26)23-18(24)25/h2-5H,7H2,1H3
InChIKeyOOBINGVDBFPQJY-UHFFFAOYSA-N
XLogP3.50
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-7-bromo-8-(2-chloro-5-fluorobenzoyl)-4,10-dimethyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-9-carbonitrile
CID 177201925
6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
CID 174313914
5-amino-6-(2-chloro-5-fluorobenzoyl)-1-methylindazole-7-carbonitrile
CID 170750034
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
CID 170750331
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
7-(2-chloro-5-fluorobenzoyl)-6-fluoroquinoline-8-carbonitrile;methane
CID 170750036
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201927
[2-amino-4,6-dibromo-1-(2-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201568
7-amino-6-(2-chloro-5-fluorobenzoyl)-2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-5-carbonitrile
CID 174313602
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994809
(2-bromo-5-fluorophenyl)-(2-chlorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile?
The IUPAC name of 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile (CID 177201794) is 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile.
What is the SMILES notation for 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile?
The canonical SMILES for 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile is CN1C2=NC(=O)CN2c2cc(Br)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21.
What is the InChIKey of 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile?
The InChIKey is OOBINGVDBFPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClFN4O2/c1-24-16-10(6-22)15(17(27)9-4-8(21)2-3-12(9)20)11(19)5-13(16)25-7-14(26)23-18(24)25/h2-5H,7H2,1H3.
What are the key properties of 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile?
7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile has a molecular weight of 447.65 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(2-chloro-5-fluorobenzoyl)-4-methyl-2-oxo-1H-imidazo[1,2-a]benzimidazole-5-carbonitrile is sourced from PubChem (CID 177201794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).