(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione

C19H18N2O3 — CID 101131885

IUPAC(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@H]2CO[C@H](c3ccccc3)N2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-17-12-20(11-14-7-3-1-4-8-14)18(23)16-13-24-19(21(16)17)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19-/m1/s1
InChIKeyODTZHBTZWOCGJE-VQIMIIECSA-N
MW322.36 g/mol
LogP1.96
Rot. Bonds3

About (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione

(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione (PubChem CID 101131885) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione.

Molecular Properties

Compound Name(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
PubChem CID101131885
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
SMILESO=C1[C@H]2CO[C@H](c3ccccc3)N2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-17-12-20(11-14-7-3-1-4-8-14)18(23)16-13-24-19(21(16)17)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19-/m1/s1
InChIKeyODTZHBTZWOCGJE-VQIMIIECSA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3S,8aS)-7-benzyl-1-methyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 11772039
7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 44827800
2,8-dibenzyl-6-methyl-3,6,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4,7-trione
CID 85064927
(3R,9aS)-8-(2,2-dimethoxyethyl)-3-phenyl-3,6,7,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a][1,4]diazepine-5,9-dione
CID 25270620
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67924901
(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one
CID 11256682
(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 905966
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11708726
1-benzyl-3-phenylpiperazine-2,5-dione
CID 20794522
3-benzhydryl-1,4-dibenzylpiperazine-2,5-dione;dihydrochloride
CID 22674529
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The IUPAC name of (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione (CID 101131885) is (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione.
What is the SMILES notation for (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The canonical SMILES for (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione is O=C1[C@H]2CO[C@H](c3ccccc3)N2C(=O)CN1Cc1ccccc1.
What is the InChIKey of (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
The InChIKey is ODTZHBTZWOCGJE-VQIMIIECSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17-12-20(11-14-7-3-1-4-8-14)18(23)16-13-24-19(21(16)17)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2/t16-,19-/m1/s1.
What are the key properties of (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione?
(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione has a molecular weight of 322.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione is sourced from PubChem (CID 101131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).