2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H20N4O3 — CID 95573610

IUPAC2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H20N4O3/c21-15(18-9-10-23-13-6-2-1-5-12(13)18)11-20-16(22)19-8-4-3-7-14(19)17-20/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13-/m1/s1
InChIKeyYJUBXNVKFSIZFM-CHWSQXEVSA-N
MW316.36 g/mol
LogP0.67
Rot. Bonds2

About 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 95573610) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID95573610
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H20N4O3/c21-15(18-9-10-23-13-6-2-1-5-12(13)18)11-20-16(22)19-8-4-3-7-14(19)17-20/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13-/m1/s1
InChIKeyYJUBXNVKFSIZFM-CHWSQXEVSA-N
XLogP0.67
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 47150555
2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 94095579
(3R)-4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetyl]morpholine-3-carboxylic acid
CID 125133104
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 102738312
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]isoquinolin-1-one
CID 124739149
4-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 94799599
2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 120572077
1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
CID 56796159
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 114680383
3-[2-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 94487150
2-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115874668
2-(cyclopentylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115746883

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 95573610) is 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(Cn1nc2ccccn2c1=O)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YJUBXNVKFSIZFM-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-15(18-9-10-23-13-6-2-1-5-12(13)18)11-20-16(22)19-8-4-3-7-14(19)17-20/h3-4,7-8,12-13H,1-2,5-6,9-11H2/t12-,13-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 316.36 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 95573610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).