1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one

C21H20F2N4O — CID 159750900

IUPAC1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one
SMILESCc1ccc2c(c1)ncc(=O)n2Cc1nc2cc(F)ccc2n1CCCCF
InChIInChI=1S/C21H20F2N4O/c1-14-4-6-18-16(10-14)24-12-21(28)27(18)13-20-25-17-11-15(23)5-7-19(17)26(20)9-3-2-8-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyXWCGSKKIUOWKEK-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.99
Rot. Bonds6

About 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one

1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one (PubChem CID 159750900) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one.

Molecular Properties

Compound Name1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one
PubChem CID159750900
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one
SMILESCc1ccc2c(c1)ncc(=O)n2Cc1nc2cc(F)ccc2n1CCCCF
InChIInChI=1S/C21H20F2N4O/c1-14-4-6-18-16(10-14)24-12-21(28)27(18)13-20-25-17-11-15(23)5-7-19(17)26(20)9-3-2-8-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyXWCGSKKIUOWKEK-UHFFFAOYSA-N
XLogP3.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]pyrido[3,4-b]pyrazin-2-one
CID 90307148
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methanol
CID 90307140
4-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;1-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one;1-[[5-bromo-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-7-methylquinoxalin-2-one;4-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;4-[[5-chloro-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-2H-pyrido[3,4-b]pyrazin-3-one;1-cyclopropyl-4-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2H-pyrido[3,4-b]pyrazin-3-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-7-methylquinoxalin-2-one;1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
CID 159750897
[5-fluoro-1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]methanamine
CID 82332068
2-[3-(diaminomethylideneamino)-4-dodecoxyphenyl]guanidine;7-[3-[(dimethylamino)methyl]phenyl]-1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]quinoxalin-2-one
CID 130405258
[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332049
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-fluorophenyl)imidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(6-fluoro-3-pyridinyl)imidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-(4-methoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 161496585
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
(1-hexyl-5-methylbenzimidazol-2-yl)methanol
CID 82333270
3-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1H-imidazo[4,5-c]pyridin-2-one
CID 118152466
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one?
The IUPAC name of 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one (CID 159750900) is 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one.
What is the SMILES notation for 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one?
The canonical SMILES for 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one is Cc1ccc2c(c1)ncc(=O)n2Cc1nc2cc(F)ccc2n1CCCCF.
What is the InChIKey of 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one?
The InChIKey is XWCGSKKIUOWKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-14-4-6-18-16(10-14)24-12-21(28)27(18)13-20-25-17-11-15(23)5-7-19(17)26(20)9-3-2-8-22/h4-7,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one?
1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one has a molecular weight of 382.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one is sourced from PubChem (CID 159750900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).