(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C16H20N2O6 — CID 125177866

IUPAC(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCOc1ccc(C(=O)N2CCN3C(=O)OC[C@H]3C2)c(OC)c1OC
InChIInChI=1S/C16H20N2O6/c1-21-12-5-4-11(13(22-2)14(12)23-3)15(19)17-6-7-18-10(8-17)9-24-16(18)20/h4-5,10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyUHSIYZOZJVEDGF-SNVBAGLBSA-N
MW336.34 g/mol
LogP0.99
Rot. Bonds4

About (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 125177866) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID125177866
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCOc1ccc(C(=O)N2CCN3C(=O)OC[C@H]3C2)c(OC)c1OC
InChIInChI=1S/C16H20N2O6/c1-21-12-5-4-11(13(22-2)14(12)23-3)15(19)17-6-7-18-10(8-17)9-24-16(18)20/h4-5,10H,6-9H2,1-3H3/t10-/m1/s1
InChIKeyUHSIYZOZJVEDGF-SNVBAGLBSA-N
XLogP0.99
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
3-[[1-(2,3,4-trimethoxybenzoyl)azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122274915
1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 126814847
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119342570

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 125177866) is (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is COc1ccc(C(=O)N2CCN3C(=O)OC[C@H]3C2)c(OC)c1OC.
What is the InChIKey of (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is UHSIYZOZJVEDGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-21-12-5-4-11(13(22-2)14(12)23-3)15(19)17-6-7-18-10(8-17)9-24-16(18)20/h4-5,10H,6-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 336.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 125177866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).