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

C19H26ClN3O2 — CID 10642500

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
SMILESCN1CC(C)(C)Oc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C19H26ClN3O2/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)/t15-/m1/s1
InChIKeyOMXBXPGCXJBWIW-OAHLLOKOSA-N
MW363.89 g/mol
LogP2.77
Rot. Bonds2

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide (PubChem CID 10642500) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
PubChem CID10642500
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
SMILESCN1CC(C)(C)Oc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C19H26ClN3O2/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)/t15-/m1/s1
InChIKeyOMXBXPGCXJBWIW-OAHLLOKOSA-N
XLogP2.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 19780183
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-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2H-1,4-benzoxazine-8-carboxamide
CID 70042095
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)-6-fluoro-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
CID 19418971
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
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
(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
CID 15171291
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide (CID 10642500) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide is CN1CC(C)(C)Oc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc21.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide?
The InChIKey is OMXBXPGCXJBWIW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26ClN3O2/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)/t15-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide has a molecular weight of 363.89 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 10642500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).