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

C23H26FN3O3 — CID 158548292

IUPAC6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-26-19-11-18(24)22(30-2)12-20(19)27(23(26)29)14-15-5-7-17(8-6-15)21(28)10-16-4-3-9-25-13-16/h3-4,9,11-13,15,17H,5-8,10,14H2,1-2H3
InChIKeyCIJVRTVWAPIUHP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.50
Rot. Bonds6

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

6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (PubChem CID 158548292) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
PubChem CID158548292
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C23H26FN3O3/c1-26-19-11-18(24)22(30-2)12-20(19)27(23(26)29)14-15-5-7-17(8-6-15)21(28)10-16-4-3-9-25-13-16/h3-4,9,11-13,15,17H,5-8,10,14H2,1-2H3
InChIKeyCIJVRTVWAPIUHP-UHFFFAOYSA-N
XLogP3.50
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The IUPAC name of 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one (CID 158548292) is 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The canonical SMILES for 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is COc1cc2c(cc1F)n(C)c(=O)n2CC1CCC(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
The InChIKey is CIJVRTVWAPIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-26-19-11-18(24)22(30-2)12-20(19)27(23(26)29)14-15-5-7-17(8-6-15)21(28)10-16-4-3-9-25-13-16/h3-4,9,11-13,15,17H,5-8,10,14H2,1-2H3.
What are the key properties of 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one?
6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one has a molecular weight of 411.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-1-methyl-3-[[4-(2-pyridin-3-ylacetyl)cyclohexyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 158548292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).