ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate

C20H15BrFN3O2 — CID 134362820

IUPACethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c1nc(C)n2-c1ccnc2cccc(F)c12
InChIInChI=1S/C20H15BrFN3O2/c1-3-27-20(26)13-9-12(21)10-17-19(13)24-11(2)25(17)16-7-8-23-15-6-4-5-14(22)18(15)16/h4-10H,3H2,1-2H3
InChIKeyRFCFLONMUJVNRA-UHFFFAOYSA-N
MW428.26 g/mol
LogP4.96
Rot. Bonds3

About ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate

ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate (PubChem CID 134362820) has the molecular formula C20H15BrFN3O2 and a molecular weight of 428.26 g/mol. Its IUPAC name is ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
PubChem CID134362820
Molecular FormulaC20H15BrFN3O2
Molecular Weight428.26 g/mol
Exact Mass427.03
IUPAC Nameethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c1nc(C)n2-c1ccnc2cccc(F)c12
InChIInChI=1S/C20H15BrFN3O2/c1-3-27-20(26)13-9-12(21)10-17-19(13)24-11(2)25(17)16-7-8-23-15-6-4-5-14(22)18(15)16/h4-10H,3H2,1-2H3
InChIKeyRFCFLONMUJVNRA-UHFFFAOYSA-N
XLogP4.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
4-[3-(5-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
CID 134371788
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
CID 134362588
ethyl 8-fluoro-2-methylquinoline-3-carboxylate
CID 86767447
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224649
4-[2-ethyl-3-(5-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 134381088
ethyl 2-(5-bromo-2,3-difluorophenoxy)pyridine-3-carboxylate
CID 107099524
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357720
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate (CID 134362820) is ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate is CCOC(=O)c1cc(Br)cc2c1nc(C)n2-c1ccnc2cccc(F)c12.
What is the InChIKey of ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The InChIKey is RFCFLONMUJVNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2/c1-3-27-20(26)13-9-12(21)10-17-19(13)24-11(2)25(17)16-7-8-23-15-6-4-5-14(22)18(15)16/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate has a molecular weight of 428.26 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 134362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).