(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C17H17FN4O2 — CID 42528161

IUPAC(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3cnccn3)C[C@@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)5-8-22-14-10-21(11-15(14)24-17(22)23)16-9-19-6-7-20-16/h1-4,6-7,9,14-15H,5,8,10-11H2/t14-,15+/m0/s1
InChIKeyBJONUZPQSISTGQ-LSDHHAIUSA-N
MW328.35 g/mol
LogP1.87
Rot. Bonds4

About (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 42528161) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID42528161
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(c3cnccn3)C[C@@H]2N1CCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)5-8-22-14-10-21(11-15(14)24-17(22)23)16-9-19-6-7-20-16/h1-4,6-7,9,14-15H,5,8,10-11H2/t14-,15+/m0/s1
InChIKeyBJONUZPQSISTGQ-LSDHHAIUSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 42528161) is (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(c3cnccn3)C[C@@H]2N1CCc1ccc(F)cc1.
What is the InChIKey of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is BJONUZPQSISTGQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-13-3-1-12(2-4-13)5-8-22-14-10-21(11-15(14)24-17(22)23)16-9-19-6-7-20-16/h1-4,6-7,9,14-15H,5,8,10-11H2/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 328.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 42528161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).