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

C19H23ClN3O4- — CID 86743680

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCC1Oc2c(C(=O)N([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H23ClN3O4/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/h8-9,11,15-16H,3-7,10H2,1-2H3/q-1
InChIKeyMRKWCQYKUBAECI-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.51
Rot. Bonds3

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 86743680) has the molecular formula C19H23ClN3O4- and a molecular weight of 392.86 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID86743680
Molecular FormulaC19H23ClN3O4-
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCC1Oc2c(C(=O)N([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O
InChIInChI=1S/C19H23ClN3O4/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/h8-9,11,15-16H,3-7,10H2,1-2H3/q-1
InChIKeyMRKWCQYKUBAECI-UHFFFAOYSA-N
XLogP2.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
8-amino-6-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82231890
6-bromo-8-chloro-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82234205
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
CID 15665709
6-bromo-2,8-diethyl-4-methyl-1,4-benzoxazin-3-one
CID 82234097
6-chloro-4-methyl-2-octan-3-yl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 174382414
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxylate
CID 14719859
N-[(1-benzylpyrrolidin-2-yl)methyl]-6-chloro-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 14517235
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-7-methoxy-2,4-dimethyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 14719870
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
CID 14771575

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide (CID 86743680) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide is CCC1Oc2c(C(=O)N([O-])C3CN4CCC3CC4)cc(Cl)cc2N(C)C1=O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is MRKWCQYKUBAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN3O4/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/h8-9,11,15-16H,3-7,10H2,1-2H3/q-1.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 392.86 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2-ethyl-4-methyl-N-oxido-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 86743680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).