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

C17H20ClN3O3 — CID 2264

💊View drug profile → azasetron
IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)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)
InChIKeyWUKZPHOXUVCQOR-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.52
Rot. Bonds2

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 2264) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID2264
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)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)
InChIKeyWUKZPHOXUVCQOR-UHFFFAOYSA-N
XLogP1.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Y 25130
CID 115000
N-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 18649737
N-[[(2R)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 44457584
6-Chloro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid ((R)-1-phenethyl-pyrrolidin-2-ylmethyl)-amide
CID 44457651
6-Chloro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid ((S)-1-phenethyl-pyrrolidin-2-ylmethyl)-amide
CID 44457652
6-chloro-N-(1-ethyl-4-methyl-1,4-diazepan-6-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 11783846
Tocris-0380
CID 6604716
6-chloro-4-methyl-N-[[(2R)-1-nonylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 44457684
6-chloro-4-methyl-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 44457685
Arazasetron besylate
CID 131801108
N-(3-acetylphenyl)-2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 2228683
6-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 44274375

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 2264) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is WUKZPHOXUVCQOR-UHFFFAOYSA-N. 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).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 1.52, 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-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 2264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).