2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

C21H30F9N5O7 — CID 127023791

IUPAC2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5O.3C2HF3O2/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13;3*3-2(4,5)1(6)7/h8-9,14-15H,4-7,10-12H2,1-3H3;3*(H,6,7)/t14-,15+;;;/m1.../s1
InChIKeyVIJBRCSBMYODCL-RGEDHOBQSA-N
MW635.48 g/mol
LogP1.77
Rot. Bonds5

About 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023791) has the molecular formula C21H30F9N5O7 and a molecular weight of 635.48 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023791
Molecular FormulaC21H30F9N5O7
Molecular Weight635.48 g/mol
Exact Mass635.20
IUPAC Name2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H27N5O.3C2HF3O2/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13;3*3-2(4,5)1(6)7/h8-9,14-15H,4-7,10-12H2,1-3H3;3*(H,6,7)/t14-,15+;;;/m1.../s1
InChIKeyVIJBRCSBMYODCL-RGEDHOBQSA-N
XLogP1.77
TPSA148.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.48
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (CID 127023791) is 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is VIJBRCSBMYODCL-RGEDHOBQSA-N. The full InChI is InChI=1S/C15H27N5O.3C2HF3O2/c1-17(2)4-5-20-6-7-21-15-12-19(11-14(15)20)10-13-8-16-18(3)9-13;3*3-2(4,5)1(6)7/h8-9,14-15H,4-7,10-12H2,1-3H3;3*(H,6,7)/t14-,15+;;;/m1.../s1.
What are the key properties of 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?
2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 635.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).