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

C20H26ClN3O3 — CID 15665709

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C20H26ClN3O3/c1-2-3-6-24-17-10-14(21)9-15(19(17)27-12-18(24)25)20(26)22-16-11-23-7-4-13(16)5-8-23/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,26)
InChIKeyVNLSZCSBIMSULS-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.69
Rot. Bonds5

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 15665709) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID15665709
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCCCCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
InChIInChI=1S/C20H26ClN3O3/c1-2-3-6-24-17-10-14(21)9-15(19(17)27-12-18(24)25)20(26)22-16-11-23-7-4-13(16)5-8-23/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,26)
InChIKeyVNLSZCSBIMSULS-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 70042053
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
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)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
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-2H-1,4-benzoxazine-8-carboxamide
CID 70042095
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)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 10404685
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)-2-bromo-4-chlorobenzamide
CID 107988022
(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
CID 15171291

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide (CID 15665709) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide is CCCCN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is VNLSZCSBIMSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-2-3-6-24-17-10-14(21)9-15(19(17)27-12-18(24)25)20(26)22-16-11-23-7-4-13(16)5-8-23/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 15665709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).