3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one

C21H19BrFN3O — CID 23517066

IUPAC3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one
SMILESO=c1c(Br)cc2ccccc2n1Cc1nc2ccccc2n1CCCCF
InChIInChI=1S/C21H19BrFN3O/c22-16-13-15-7-1-3-9-18(15)26(21(16)27)14-20-24-17-8-2-4-10-19(17)25(20)12-6-5-11-23/h1-4,7-10,13H,5-6,11-12,14H2
InChIKeySIUOYIGXBSDBID-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.91
Rot. Bonds6

About 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one

3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one (PubChem CID 23517066) has the molecular formula C21H19BrFN3O and a molecular weight of 428.31 g/mol. Its IUPAC name is 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one.

Molecular Properties

Compound Name3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one
PubChem CID23517066
Molecular FormulaC21H19BrFN3O
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC Name3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one
SMILESO=c1c(Br)cc2ccccc2n1Cc1nc2ccccc2n1CCCCF
InChIInChI=1S/C21H19BrFN3O/c22-16-13-15-7-1-3-9-18(15)26(21(16)27)14-20-24-17-8-2-4-10-19(17)25(20)12-6-5-11-23/h1-4,7-10,13H,5-6,11-12,14H2
InChIKeySIUOYIGXBSDBID-UHFFFAOYSA-N
XLogP4.91
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one?
The IUPAC name of 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one (CID 23517066) is 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one.
What is the SMILES notation for 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one?
The canonical SMILES for 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one is O=c1c(Br)cc2ccccc2n1Cc1nc2ccccc2n1CCCCF.
What is the InChIKey of 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one?
The InChIKey is SIUOYIGXBSDBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O/c22-16-13-15-7-1-3-9-18(15)26(21(16)27)14-20-24-17-8-2-4-10-19(17)25(20)12-6-5-11-23/h1-4,7-10,13H,5-6,11-12,14H2.
What are the key properties of 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one?
3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one has a molecular weight of 428.31 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinolin-2-one is sourced from PubChem (CID 23517066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).