3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride

C15H16Cl2N4O — CID 134495718

IUPAC3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12
InChIInChI=1S/C15H15ClN4O.ClH/c16-12-2-1-10-14(11(12)7-17)21-19-15(10)18-13-8-20-5-3-9(13)4-6-20;/h1-2,9,13H,3-6,8H2,(H,18,19);1H/t13-;/m0./s1
InChIKeyGVPLKWLDOMDFPE-ZOWNYOTGSA-N
MW339.23 g/mol
LogP3.28
Rot. Bonds2

About 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride (PubChem CID 134495718) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
PubChem CID134495718
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride
SMILESCl.N#Cc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12
InChIInChI=1S/C15H15ClN4O.ClH/c16-12-2-1-10-14(11(12)7-17)21-19-15(10)18-13-8-20-5-3-9(13)4-6-20;/h1-2,9,13H,3-6,8H2,(H,18,19);1H/t13-;/m0./s1
InChIKeyGVPLKWLDOMDFPE-ZOWNYOTGSA-N
XLogP3.28
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 134495895
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-fluoro-7-methoxy-1,2-benzoxazol-3-amine
CID 134495801
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2-benzoxazol-3-amine
CID 134495722
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-tert-butyl-1,2-benzoxazol-3-amine
CID 134495723
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
CID 134495890
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1,2-benzoxazol-3-amine;hydrochloride
CID 134495757
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine;hydrochloride
CID 134495882
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-5-fluoro-7-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 134495749
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-(trifluoromethoxy)-1,2-benzoxazol-3-amine;hydrochloride
CID 140871503
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine
CID 134495827
6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
CID 126566559
6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride
CID 126566548

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride?
The IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride (CID 134495718) is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride?
The canonical SMILES for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride is Cl.N#Cc1c(Cl)ccc2c(N[C@H]3CN4CCC3CC4)noc12.
What is the InChIKey of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride?
The InChIKey is GVPLKWLDOMDFPE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H15ClN4O.ClH/c16-12-2-1-10-14(11(12)7-17)21-19-15(10)18-13-8-20-5-3-9(13)4-6-20;/h1-2,9,13H,3-6,8H2,(H,18,19);1H/t13-;/m0./s1.
What are the key properties of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride?
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride has a molecular weight of 339.23 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-chloro-1,2-benzoxazole-7-carbonitrile;hydrochloride is sourced from PubChem (CID 134495718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).