N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C18H22ClN3O4 — CID 70070492

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc2c(c1C(=O)NC1CN3CCC1CC3)OC(Cl)C(=O)N2C
InChIInChI=1S/C18H22ClN3O4/c1-21-12-3-4-13(25-2)14(15(12)26-16(19)18(21)24)17(23)20-11-9-22-7-5-10(11)6-8-22/h3-4,10-11,16H,5-9H2,1-2H3,(H,20,23)
InChIKeyVDSOGJDQQLZNOC-UHFFFAOYSA-N
MW379.84 g/mol
LogP1.44
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 70070492) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID70070492
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc2c(c1C(=O)NC1CN3CCC1CC3)OC(Cl)C(=O)N2C
InChIInChI=1S/C18H22ClN3O4/c1-21-12-3-4-13(25-2)14(15(12)26-16(19)18(21)24)17(23)20-11-9-22-7-5-10(11)6-8-22/h3-4,10-11,16H,5-9H2,1-2H3,(H,20,23)
InChIKeyVDSOGJDQQLZNOC-UHFFFAOYSA-N
XLogP1.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871131
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
CID 87940203
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 10662048

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 70070492) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is COc1ccc2c(c1C(=O)NC1CN3CCC1CC3)OC(Cl)C(=O)N2C.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is VDSOGJDQQLZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-21-12-3-4-13(25-2)14(15(12)26-16(19)18(21)24)17(23)20-11-9-22-7-5-10(11)6-8-22/h3-4,10-11,16H,5-9H2,1-2H3,(H,20,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 379.84 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 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)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 70070492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).