2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile

C21H19N3O3 — CID 146042629

IUPAC2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCN2C(=O)OCC2(Cc2ccccc2)C1
InChIInChI=1S/C21H19N3O3/c22-13-17-8-4-5-9-18(17)19(25)23-10-11-24-20(26)27-15-21(24,14-23)12-16-6-2-1-3-7-16/h1-9H,10-12,14-15H2
InChIKeyZTWJPOKINDVJIU-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.45
Rot. Bonds3

About 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile

2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile (PubChem CID 146042629) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile
PubChem CID146042629
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCN2C(=O)OCC2(Cc2ccccc2)C1
InChIInChI=1S/C21H19N3O3/c22-13-17-8-4-5-9-18(17)19(25)23-10-11-24-20(26)27-15-21(24,14-23)12-16-6-2-1-3-7-16/h1-9H,10-12,14-15H2
InChIKeyZTWJPOKINDVJIU-UHFFFAOYSA-N
XLogP2.45
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8a-benzyl-7-(pyrazolo[1,5-a]pyridine-3-carbonyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146038513
8a-benzyl-7-[4-(difluoromethoxy)benzoyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146038722
8a-benzyl-7-([1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154571719
8a-benzyl-7-(5-chloro-2-methoxybenzoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146038678
8a-benzyl-7-(3-pyridin-4-ylpropanoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146040915
8a-benzyl-7-(oxane-4-carbonyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146045008
8a-benzyl-7-(4-methoxy-3-prop-2-enylbenzoyl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146044981
8a-ethyl-7-[2-(1,2,4-triazol-4-yl)benzoyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146044891
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
7-(2H-benzotriazole-4-carbonyl)-8a-ethyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 146041620
8a-benzyl-7-(thian-4-yl)-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 154815788
2-[(6R)-3-oxo-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-8-carbonyl]benzonitrile
CID 97279265

Frequently Asked Questions

What is the IUPAC name of 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile?
The IUPAC name of 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile (CID 146042629) is 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile.
What is the SMILES notation for 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile?
The canonical SMILES for 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)N1CCN2C(=O)OCC2(Cc2ccccc2)C1.
What is the InChIKey of 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile?
The InChIKey is ZTWJPOKINDVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-13-17-8-4-5-9-18(17)19(25)23-10-11-24-20(26)27-15-21(24,14-23)12-16-6-2-1-3-7-16/h1-9H,10-12,14-15H2.
What are the key properties of 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile?
2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile has a molecular weight of 361.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8a-benzyl-3-oxo-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carbonyl)benzonitrile is sourced from PubChem (CID 146042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).