7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C20H20N2O3 — CID 131929939

IUPAC7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1cccc(-c2cccc(C(=O)N3CCN4C(=O)OCC4C3)c2)c1
InChIInChI=1S/C20H20N2O3/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)19(23)21-8-9-22-18(12-21)13-25-20(22)24/h2-7,10-11,18H,8-9,12-13H2,1H3
InChIKeyBKWZNLNDFIZEES-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.94
Rot. Bonds2

About 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 131929939) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID131929939
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1cccc(-c2cccc(C(=O)N3CCN4C(=O)OCC4C3)c2)c1
InChIInChI=1S/C20H20N2O3/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)19(23)21-8-9-22-18(12-21)13-25-20(22)24/h2-7,10-11,18H,8-9,12-13H2,1H3
InChIKeyBKWZNLNDFIZEES-UHFFFAOYSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126430589
(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990177
7-(7-chloro-1-methylindole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 119062772
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126439989
(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462087
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
7-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 121495469
(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126453991
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125177866
(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126452583
(8aS)-7-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126432958

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 131929939) is 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1cccc(-c2cccc(C(=O)N3CCN4C(=O)OCC4C3)c2)c1.
What is the InChIKey of 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is BKWZNLNDFIZEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-4-2-5-15(10-14)16-6-3-7-17(11-16)19(23)21-8-9-22-18(12-21)13-25-20(22)24/h2-7,10-11,18H,8-9,12-13H2,1H3.
What are the key properties of 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 336.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 131929939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).