N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C17H22ClN3O2 — CID 23179224

IUPACN-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NC3CC4CCN3CC4)cc(Cl)cc21
InChIInChI=1S/C17H22ClN3O2/c1-20-6-7-23-16-13(9-12(18)10-14(16)20)17(22)19-15-8-11-2-4-21(15)5-3-11/h9-11,15H,2-8H2,1H3,(H,19,22)
InChIKeyHODKDGZHWGQFNY-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.34
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23179224) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23179224
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NC3CC4CCN3CC4)cc(Cl)cc21
InChIInChI=1S/C17H22ClN3O2/c1-20-6-7-23-16-13(9-12(18)10-14(16)20)17(22)19-15-8-11-2-4-21(15)5-3-11/h9-11,15H,2-8H2,1H3,(H,19,22)
InChIKeyHODKDGZHWGQFNY-UHFFFAOYSA-N
XLogP2.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid;hydrochloride
CID 70042059
methyl 6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 10681590
6,8-dichloro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 82230773
N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 25271862
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 70042053
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)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 10662048
N-[(6R)-2-azabicyclo[3.1.1]hept-1-en-6-yl]-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 138474844
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
CID 15665709
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
2-chloro-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110639571

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23179224) is N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NC3CC4CCN3CC4)cc(Cl)cc21.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is HODKDGZHWGQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-20-6-7-23-16-13(9-12(18)10-14(16)20)17(22)19-15-8-11-2-4-21(15)5-3-11/h9-11,15H,2-8H2,1H3,(H,19,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 2.34, 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-2-yl)-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23179224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).