methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate

C23H24FN3O3 — CID 59846679

IUPACmethyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)n(C3CC4CCC(C3)N4Cc3ccccc3)c2cc1F
InChIInChI=1S/C23H24FN3O3/c1-30-22(28)18-11-20-21(12-19(18)24)27(23(29)25-20)17-9-15-7-8-16(10-17)26(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,25,29)
InChIKeyRWHKGRNOBRCSSR-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.62
Rot. Bonds4

About methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate

methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 59846679) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID59846679
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Namemethyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]c(=O)n(C3CC4CCC(C3)N4Cc3ccccc3)c2cc1F
InChIInChI=1S/C23H24FN3O3/c1-30-22(28)18-11-20-21(12-19(18)24)27(23(29)25-20)17-9-15-7-8-16(10-17)26(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,25,29)
InChIKeyRWHKGRNOBRCSSR-UHFFFAOYSA-N
XLogP3.62
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate (CID 59846679) is methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(=O)n(C3CC4CCC(C3)N4Cc3ccccc3)c2cc1F.
What is the InChIKey of methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is RWHKGRNOBRCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-30-22(28)18-11-20-21(12-19(18)24)27(23(29)25-20)17-9-15-7-8-16(10-17)26(15)13-14-5-3-2-4-6-14/h2-6,11-12,15-17H,7-10,13H2,1H3,(H,25,29).
What are the key properties of methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 59846679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).