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

C17H23F3N4O4 — CID 127023135

IUPAC(4aR,7aS)-6-(oxolan-3-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(CC4CCOC4)C[C@H]32)cn1
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-5-20-11-12(1)8-18-9-13-14(10-18)21-6-4-19(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,7,12-14H,1,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyFWNZGFABSYSKLE-XGNHNWJLSA-N
MW404.39 g/mol
LogP1.04
Rot. Bonds3

About (4aR,7aS)-6-(oxolan-3-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-(oxolan-3-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 127023135) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is (4aR,7aS)-6-(oxolan-3-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-(oxolan-3-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127023135
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name(4aR,7aS)-6-(oxolan-3-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(CC4CCOC4)C[C@H]32)cn1
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-5-20-11-12(1)8-18-9-13-14(10-18)21-6-4-19(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,7,12-14H,1,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1
InChIKeyFWNZGFABSYSKLE-XGNHNWJLSA-N
XLogP1.04
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(oxolan-3-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-(oxolan-3-ylmethyl)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127023135) is (4aR,7aS)-6-(oxolan-3-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-(oxolan-3-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-(oxolan-3-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(CC4CCOC4)C[C@H]32)cn1.
What is the InChIKey of (4aR,7aS)-6-(oxolan-3-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 FWNZGFABSYSKLE-XGNHNWJLSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-5-20-11-12(1)8-18-9-13-14(10-18)21-6-4-19(13)15-7-16-2-3-17-15;3-2(4,5)1(6)7/h2-3,7,12-14H,1,4-6,8-11H2;(H,6,7)/t12?,13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-6-(oxolan-3-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-(oxolan-3-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 404.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(oxolan-3-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 127023135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).