N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide

C19H24ClN3O4 — CID 86743679

IUPACN-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
SMILESCCC1Oc2c(C(=O)[NH+]([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H24ClN3O4/c1-3-16-19(25)21(2)14-9-12(20)8-13(17(14)27-16)18(24)23(26)15-10-22-6-4-11(15)5-7-22/h8-9,11,15-16,23H,3-7,10H2,1-2H3
InChIKeyCWBHNEFXWJLOTM-UHFFFAOYSA-N
MW393.87 g/mol
LogP1.09
Rot. Bonds3

About N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide

N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide (PubChem CID 86743679) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide.

Molecular Properties

Compound NameN-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
PubChem CID86743679
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC NameN-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide
SMILESCCC1Oc2c(C(=O)[NH+]([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H24ClN3O4/c1-3-16-19(25)21(2)14-9-12(20)8-13(17(14)27-16)18(24)23(26)15-10-22-6-4-11(15)5-7-22/h8-9,11,15-16,23H,3-7,10H2,1-2H3
InChIKeyCWBHNEFXWJLOTM-UHFFFAOYSA-N
XLogP1.09
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The IUPAC name of N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide (CID 86743679) is N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide.
What is the SMILES notation for N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The canonical SMILES for N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide is CCC1Oc2c(C(=O)[NH+]([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O.
What is the InChIKey of N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
The InChIKey is CWBHNEFXWJLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-3-16-19(25)21(2)14-9-12(20)8-13(17(14)27-16)18(24)23(26)15-10-22-6-4-11(15)5-7-22/h8-9,11,15-16,23H,3-7,10H2,1-2H3.
What are the key properties of N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide?
N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide has a molecular weight of 393.87 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-ethyl-4-methyl-3-oxo-1,4-benzoxazine-8-carbonyl)-1-azabicyclo[2.2.2]octan-3-amine oxide is sourced from PubChem (CID 86743679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).