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

C17H21F3N6O3 — CID 155842858

IUPAC(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-11-17-6-12(19)8-20-9-13-14(10-20)22-5-4-21(13)15-7-16-2-3-18-15;3-2(4,5)1(6)7/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyONRZVTGCSHPHOD-DFQHDRSWSA-N
MW414.39 g/mol
LogP0.93
Rot. Bonds3

About (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155842858) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155842858
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-19-11-17-6-12(19)8-20-9-13-14(10-20)22-5-4-21(13)15-7-16-2-3-18-15;3-2(4,5)1(6)7/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyONRZVTGCSHPHOD-DFQHDRSWSA-N
XLogP0.93
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-methyl-7-(oxan-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744079
N-[[7-(2-methoxyethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745920
N-ethyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746022
N-methyl-N-[[7-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]-1-pyrimidin-5-ylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746361
7-(oxan-4-yl)-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746473
(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
(4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022980
(4aR,7aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022981
4-[(4aR,7aS)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 127023671
[2-(morpholin-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155834268
morpholin-4-yl-[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155836411
2-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155845905

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155842858) is (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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 ONRZVTGCSHPHOD-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H20N6O.C2HF3O2/c1-19-11-17-6-12(19)8-20-9-13-14(10-20)22-5-4-21(13)15-7-16-2-3-18-15;3-2(4,5)1(6)7/h2-3,6-7,11,13-14H,4-5,8-10H2,1H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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-[(3-methylimidazol-4-yl)methyl]-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 414.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(3-methylimidazol-4-yl)methyl]-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 155842858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).