N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride

C19H27BrClN3O2 — CID 19780183

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCN1CC(C)(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(Br)cc21.Cl
InChIInChI=1S/C19H26BrN3O2.ClH/c1-19(2)11-22(3)16-9-13(20)8-14(17(16)25-19)18(24)21-15-10-23-6-4-12(15)5-7-23;/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,24);1H
InChIKeyZPAHSQVDSJSGMJ-UHFFFAOYSA-N
MW444.80 g/mol
LogP3.30
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride (PubChem CID 19780183) has the molecular formula C19H27BrClN3O2 and a molecular weight of 444.80 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride
PubChem CID19780183
Molecular FormulaC19H27BrClN3O2
Molecular Weight444.80 g/mol
Exact Mass443.10
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride
SMILESCN1CC(C)(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(Br)cc21.Cl
InChIInChI=1S/C19H26BrN3O2.ClH/c1-19(2)11-22(3)16-9-13(20)8-14(17(16)25-19)18(24)21-15-10-23-6-4-12(15)5-7-23;/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,24);1H
InChIKeyZPAHSQVDSJSGMJ-UHFFFAOYSA-N
XLogP3.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 10404685
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
CID 19418971
N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094143
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 10662048
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
6-acetamido-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871139
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride (CID 19780183) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride is CN1CC(C)(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(Br)cc21.Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride?
The InChIKey is ZPAHSQVDSJSGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2.ClH/c1-19(2)11-22(3)16-9-13(20)8-14(17(16)25-19)18(24)21-15-10-23-6-4-12(15)5-7-23;/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,21,24);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride has a molecular weight of 444.80 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride is sourced from PubChem (CID 19780183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).