N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C18H22ClN3O4 — CID 19871131

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCOc1c(Cl)cc2c(c1C(=O)NC1CN3CCC1CC3)OCC(=O)N2C
InChIInChI=1S/C18H22ClN3O4/c1-21-13-7-11(19)16(25-2)15(17(13)26-9-14(21)23)18(24)20-12-8-22-5-3-10(12)4-6-22/h7,10,12H,3-6,8-9H2,1-2H3,(H,20,24)
InChIKeyJXWUHNZIIJXEIH-UHFFFAOYSA-N
MW379.84 g/mol
LogP1.53
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 19871131) 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)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID19871131
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCOc1c(Cl)cc2c(c1C(=O)NC1CN3CCC1CC3)OCC(=O)N2C
InChIInChI=1S/C18H22ClN3O4/c1-21-13-7-11(19)16(25-2)15(17(13)26-9-14(21)23)18(24)20-12-8-22-5-3-10(12)4-6-22/h7,10,12H,3-6,8-9H2,1-2H3,(H,20,24)
InChIKeyJXWUHNZIIJXEIH-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
6-acetamido-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 19871139
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 70054019
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
CID 70070492
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)-3-chloro-4-methoxybenzamide
CID 3980105
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
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)-2-chloro-6-(methylamino)pyridine-4-carboxamide
CID 62165695
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-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)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 19871131) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-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)-6-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)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is COc1c(Cl)cc2c(c1C(=O)NC1CN3CCC1CC3)OCC(=O)N2C.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is JXWUHNZIIJXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-21-13-7-11(19)16(25-2)15(17(13)26-9-14(21)23)18(24)20-12-8-22-5-3-10(12)4-6-22/h7,10,12H,3-6,8-9H2,1-2H3,(H,20,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 379.84 g/mol, XLogP of 1.53, 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)-6-chloro-7-methoxy-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 19871131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).