(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C16H19F3N6O3 — CID 127022039

IUPAC(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cnc[nH]4)C[C@H]32)cn1
InChIInChI=1S/C14H18N6O.C2HF3O2/c1-2-17-14(6-15-1)20-3-4-21-13-9-19(8-12(13)20)7-11-5-16-10-18-11;3-2(4,5)1(6)7/h1-2,5-6,10,12-13H,3-4,7-9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1
InChIKeyUTEYSPCOOQMWBF-KZCZEQIWSA-N
MW400.36 g/mol
LogP0.92
Rot. Bonds3

About (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127022039) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127022039
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cnc[nH]4)C[C@H]32)cn1
InChIInChI=1S/C14H18N6O.C2HF3O2/c1-2-17-14(6-15-1)20-3-4-21-13-9-19(8-12(13)20)7-11-5-16-10-18-11;3-2(4,5)1(6)7/h1-2,5-6,10,12-13H,3-4,7-9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1
InChIKeyUTEYSPCOOQMWBF-KZCZEQIWSA-N
XLogP0.92
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127022039) is (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCO[C@H]3CN(Cc4cnc[nH]4)C[C@H]32)cn1.
What is the InChIKey of (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is UTEYSPCOOQMWBF-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H18N6O.C2HF3O2/c1-2-17-14(6-15-1)20-3-4-21-13-9-19(8-12(13)20)7-11-5-16-10-18-11;3-2(4,5)1(6)7/h1-2,5-6,10,12-13H,3-4,7-9H2,(H,16,18);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 400.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).