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

C21H28ClFN4 — CID 169215609

IUPAC4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
SMILESFc1cc(Cl)c2nc(CN3CC4CCC(C3)N4CCC3CCCC3)[nH]c2c1
InChIInChI=1S/C21H28ClFN4/c22-18-9-15(23)10-19-21(18)25-20(24-19)13-26-11-16-5-6-17(12-26)27(16)8-7-14-3-1-2-4-14/h9-10,14,16-17H,1-8,11-13H2,(H,24,25)
InChIKeyUSOVXYCJQXKDKM-UHFFFAOYSA-N
MW390.93 g/mol
LogP4.58
Rot. Bonds5

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

4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole (PubChem CID 169215609) has the molecular formula C21H28ClFN4 and a molecular weight of 390.93 g/mol. Its IUPAC name is 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
PubChem CID169215609
Molecular FormulaC21H28ClFN4
Molecular Weight390.93 g/mol
Exact Mass390.20
IUPAC Name4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
SMILESFc1cc(Cl)c2nc(CN3CC4CCC(C3)N4CCC3CCCC3)[nH]c2c1
InChIInChI=1S/C21H28ClFN4/c22-18-9-15(23)10-19-21(18)25-20(24-19)13-26-11-16-5-6-17(12-26)27(16)8-7-14-3-1-2-4-14/h9-10,14,16-17H,1-8,11-13H2,(H,24,25)
InChIKeyUSOVXYCJQXKDKM-UHFFFAOYSA-N
XLogP4.58
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215895
4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
CID 169215717
2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
CID 169215587
4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
CID 169215932
(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate
CID 169215969
N-[2-[3-[(6-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-2,2-dimethylpropanamide
CID 169215769
N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215620
2-benzyl-4-chloro-6-fluoro-1H-benzimidazole
CID 134115858
4-chloro-2-(cycloheptylmethyl)-1H-benzimidazole
CID 114458303
4-chloro-6-fluoro-2-(trichloromethyl)-1H-benzimidazole
CID 23131920
5,6-dichloro-2-(cyclohexylmethyl)-1H-benzimidazole
CID 82005203
4,6-difluoro-2-(2-piperidin-3-ylethyl)-1H-benzimidazole
CID 81448869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole (CID 169215609) is 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole is Fc1cc(Cl)c2nc(CN3CC4CCC(C3)N4CCC3CCCC3)[nH]c2c1.
What is the InChIKey of 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole?
The InChIKey is USOVXYCJQXKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4/c22-18-9-15(23)10-19-21(18)25-20(24-19)13-26-11-16-5-6-17(12-26)27(16)8-7-14-3-1-2-4-14/h9-10,14,16-17H,1-8,11-13H2,(H,24,25).
What are the key properties of 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole?
4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole has a molecular weight of 390.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 169215609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).