6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride

C17H23Cl2N3O — CID 126566548

IUPAC6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C3(C)C)noc12.Cl
InChIInChI=1S/C17H22ClN3O.ClH/c1-10-13(18)5-4-12-14(10)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyQUMIRICDFZWQEO-XFULWGLBSA-N
MW356.30 g/mol
LogP4.50
Rot. Bonds2

About 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride

6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride (PubChem CID 126566548) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride
PubChem CID126566548
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride
SMILESCc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C3(C)C)noc12.Cl
InChIInChI=1S/C17H22ClN3O.ClH/c1-10-13(18)5-4-12-14(10)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyQUMIRICDFZWQEO-XFULWGLBSA-N
XLogP4.50
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The IUPAC name of 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) is 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride.
What is the SMILES notation for 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The canonical SMILES for 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride is Cc1c(Cl)ccc2c(N[C@@H]3C4CCN(CC4)C3(C)C)noc12.Cl.
What is the InChIKey of 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride?
The InChIKey is QUMIRICDFZWQEO-XFULWGLBSA-N. The full InChI is InChI=1S/C17H22ClN3O.ClH/c1-10-13(18)5-4-12-14(10)22-20-16(12)19-15-11-6-8-21(9-7-11)17(15,2)3;/h4-5,11,15H,6-9H2,1-3H3,(H,19,20);1H/t15-;/m1./s1.
What are the key properties of 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride?
6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride has a molecular weight of 356.30 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-7-methyl-1,2-benzoxazol-3-amine;hydrochloride is sourced from PubChem (CID 126566548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).