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

C16H19ClFN3O3 — CID 45264297

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2.Cl
InChIInChI=1S/C16H18FN3O3.ClH/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21;/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21);1H
InChIKeySNGZDECYISGHMW-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.50
Rot. Bonds1

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride (PubChem CID 45264297) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
PubChem CID45264297
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2.Cl
InChIInChI=1S/C16H18FN3O3.ClH/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21;/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21);1H
InChIKeySNGZDECYISGHMW-UHFFFAOYSA-N
XLogP2.50
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
CID 14762819
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-5-(trifluoromethyl)-3H-benzimidazole-1-carboxylate
CID 14762831
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762847
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate
CID 14762833
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
(6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 68933128
6-fluoro-3-prop-1-en-2-yl-1H-benzimidazol-2-one
CID 18677024
[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762809
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1H-indole-3-carboxylate
CID 14578818
methyl 3-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182945
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436208
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
CID 110491163

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride (CID 45264297) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride is CN1C2CCC1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
The InChIKey is SNGZDECYISGHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3.ClH/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21;/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21);1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride has a molecular weight of 355.80 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 45264297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).