benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

C26H24N2O4 — CID 44560548

IUPACbenzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C26H24N2O4/c29-24(31-19-20-10-4-1-5-11-20)27-16-17-28-23(18-27)26(32-25(28)30,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23H,16-19H2
InChIKeyTXBISWLJAOIXMB-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.40
Rot. Bonds4

About benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (PubChem CID 44560548) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
PubChem CID44560548
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namebenzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C26H24N2O4/c29-24(31-19-20-10-4-1-5-11-20)27-16-17-28-23(18-27)26(32-25(28)30,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23H,16-19H2
InChIKeyTXBISWLJAOIXMB-UHFFFAOYSA-N
XLogP4.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The IUPAC name of benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (CID 44560548) is benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.
What is the SMILES notation for benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The canonical SMILES for benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is O=C(OCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The InChIKey is TXBISWLJAOIXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-24(31-19-20-10-4-1-5-11-20)27-16-17-28-23(18-27)26(32-25(28)30,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23H,16-19H2.
What are the key properties of benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is sourced from PubChem (CID 44560548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).