N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

C17H22ClN3O3 — CID 70054019

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
SMILESCOc1c(C(=O)NC2CN3CCC2CC3)cc(Cl)c2c1OCCN2
InChIInChI=1S/C17H22ClN3O3/c1-23-15-11(8-12(18)14-16(15)24-7-4-19-14)17(22)20-13-9-21-5-2-10(13)3-6-21/h8,10,13,19H,2-7,9H2,1H3,(H,20,22)
InChIKeyBUDULHYJJWJKQY-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.98
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide (PubChem CID 70054019) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
PubChem CID70054019
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
SMILESCOc1c(C(=O)NC2CN3CCC2CC3)cc(Cl)c2c1OCCN2
InChIInChI=1S/C17H22ClN3O3/c1-23-15-11(8-12(18)14-16(15)24-7-4-19-14)17(22)20-13-9-21-5-2-10(13)3-6-21/h8,10,13,19H,2-7,9H2,1H3,(H,20,22)
InChIKeyBUDULHYJJWJKQY-UHFFFAOYSA-N
XLogP1.98
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
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CID 19871131
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)-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)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 62214906
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 10662048
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-methoxybenzamide;oxalic acid
CID 24834277

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide (CID 70054019) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide is COc1c(C(=O)NC2CN3CCC2CC3)cc(Cl)c2c1OCCN2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
The InChIKey is BUDULHYJJWJKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-23-15-11(8-12(18)14-16(15)24-7-4-19-14)17(22)20-13-9-21-5-2-10(13)3-6-21/h8,10,13,19H,2-7,9H2,1H3,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 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)-5-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 70054019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).