6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one

C25H30FN3O4 — CID 159242707

IUPAC6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-21-13-20(26)24(33-11-10-32-2)14-22(21)29(25(28)31)16-17-5-7-19(8-6-17)23(30)12-18-4-3-9-27-15-18/h3-4,9,13-15,17,19H,5-8,10-12,16H2,1-2H3
InChIKeyRHRYATUPAYXEHS-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.52
Rot. Bonds9

About 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one

6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (PubChem CID 159242707) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
PubChem CID159242707
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C25H30FN3O4/c1-28-21-13-20(26)24(33-11-10-32-2)14-22(21)29(25(28)31)16-17-5-7-19(8-6-17)23(30)12-18-4-3-9-27-15-18/h3-4,9,13-15,17,19H,5-8,10-12,16H2,1-2H3
InChIKeyRHRYATUPAYXEHS-UHFFFAOYSA-N
XLogP3.52
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one with MolForge

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Related Compounds

4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555965
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66555966
Trans-4-(5-Fluoro-6-Methoxy-3-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-ylmethyl)-cyclohexanecarboxylic acid pyridine-4-ylamide
CID 66555967
6-Fluoro-5-methoxy-1-methyl-3-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexyl]methyl]benzimidazol-2-one
CID 66556127
4-[[5-fluoro-6-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 66556130
1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68527892
N,2-dicyclohexyl-2-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-dihydrobenzimidazol-2-yl]acetamide
CID 68888492
4-(6-Fluoro-5-methyl-3-pyridinyl)-1-[3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]butan-1-one
CID 90770592
3-[[4-[4-(6-Fluoro-3-pyridinyl)piperazine-1-carbonyl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123398303
N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
CID 123515181
3-[[4-[5-(3-Fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]methyl]-5-methoxy-1-methylbenzimidazol-2-one
CID 123783836
5-Methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
CID 123936849

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The IUPAC name of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (CID 159242707) is 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is COCCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The InChIKey is RHRYATUPAYXEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-28-21-13-20(26)24(33-11-10-32-2)14-22(21)29(25(28)31)16-17-5-7-19(8-6-17)23(30)12-18-4-3-9-27-15-18/h3-4,9,13-15,17,19H,5-8,10-12,16H2,1-2H3.
What are the key properties of 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one has a molecular weight of 455.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(2-methoxyethoxy)-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 159242707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).