2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole

C21H31FN4 — CID 169215587

IUPAC2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
SMILESCc1cc(F)cc2[nH]c(CN3CC4CCC(C3)N4CCC(C)(C)C)nc12
InChIInChI=1S/C21H31FN4/c1-14-9-15(22)10-18-20(14)24-19(23-18)13-25-11-16-5-6-17(12-25)26(16)8-7-21(2,3)4/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,23,24)
InChIKeySTSMZTLJYRWDMT-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.10
Rot. Bonds4

About 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole

2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole (PubChem CID 169215587) has the molecular formula C21H31FN4 and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
PubChem CID169215587
Molecular FormulaC21H31FN4
Molecular Weight358.51 g/mol
Exact Mass358.25
IUPAC Name2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
SMILESCc1cc(F)cc2[nH]c(CN3CC4CCC(C3)N4CCC(C)(C)C)nc12
InChIInChI=1S/C21H31FN4/c1-14-9-15(22)10-18-20(14)24-19(23-18)13-25-11-16-5-6-17(12-25)26(16)8-7-21(2,3)4/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,23,24)
InChIKeySTSMZTLJYRWDMT-UHFFFAOYSA-N
XLogP4.10
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole (CID 169215587) is 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole is Cc1cc(F)cc2[nH]c(CN3CC4CCC(C3)N4CCC(C)(C)C)nc12.
What is the InChIKey of 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is STSMZTLJYRWDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4/c1-14-9-15(22)10-18-20(14)24-19(23-18)13-25-11-16-5-6-17(12-25)26(16)8-7-21(2,3)4/h9-10,16-17H,5-8,11-13H2,1-4H3,(H,23,24).
What are the key properties of 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole?
2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 358.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 169215587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).