[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C19H18F4N4O4 — CID 127022600

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H17FN4O2.C2HF3O2/c18-13-4-2-12(3-5-13)16(23)21-10-14-15(11-21)24-9-8-22(14)17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-7,14-15H,8-11H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyQZOPZLVNTFXEMH-LIOBNPLQSA-N
MW442.37 g/mol
LogP1.98
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022600) has the molecular formula C19H18F4N4O4 and a molecular weight of 442.37 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022600
Molecular FormulaC19H18F4N4O4
Molecular Weight442.37 g/mol
Exact Mass442.13
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H17FN4O2.C2HF3O2/c18-13-4-2-12(3-5-13)16(23)21-10-14-15(11-21)24-9-8-22(14)17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-7,14-15H,8-11H2;(H,6,7)/t14-,15+;/m1./s1
InChIKeyQZOPZLVNTFXEMH-LIOBNPLQSA-N
XLogP1.98
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 127022600) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QZOPZLVNTFXEMH-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H17FN4O2.C2HF3O2/c18-13-4-2-12(3-5-13)16(23)21-10-14-15(11-21)24-9-8-22(14)17-19-6-1-7-20-17;3-2(4,5)1(6)7/h1-7,14-15H,8-11H2;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).