N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C17H21ClN3O3+ — CID 25271862

IUPACN-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3C[NH+]4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyWUKZPHOXUVCQOR-ZDUSSCGKSA-O
MW350.83 g/mol
LogP0.10
Rot. Bonds2

About N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 25271862) has the molecular formula C17H21ClN3O3+ and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID25271862
Molecular FormulaC17H21ClN3O3+
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC NameN-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)N[C@H]3C[NH+]4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/p+1/t13-/m0/s1
InChIKeyWUKZPHOXUVCQOR-ZDUSSCGKSA-O
XLogP0.10
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 25271862) is N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is CN1C(=O)COc2c(C(=O)N[C@H]3C[NH+]4CCC3CC4)cc(Cl)cc21.
What is the InChIKey of N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is WUKZPHOXUVCQOR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)/p+1/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 350.83 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 25271862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).