7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C26H23FN2O4 — CID 44560592

IUPAC7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C26H23FN2O4/c27-21-11-13-22(14-12-21)32-18-24(30)28-15-16-29-23(17-28)26(33-25(29)31,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyUHVNQABYCCITNJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.81
Rot. Bonds5

About 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 44560592) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID44560592
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESO=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C26H23FN2O4/c27-21-11-13-22(14-12-21)32-18-24(30)28-15-16-29-23(17-28)26(33-25(29)31,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
InChIKeyUHVNQABYCCITNJ-UHFFFAOYSA-N
XLogP3.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 44560592) is 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is O=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is UHVNQABYCCITNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-21-11-13-22(14-12-21)32-18-24(30)28-15-16-29-23(17-28)26(33-25(29)31,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2.
What are the key properties of 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 446.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenoxy)acetyl]-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 44560592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).