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'}

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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).