(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

C20H24F9N3O7 — CID 155844587

IUPAC(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O.3C2HF3O2/c1-16-6-7-18-14-11-17(9-12(14)8-16)10-13-4-2-3-5-15-13;3*3-2(4,5)1(6)7/h2-5,12,14H,6-11H2,1H3;3*(H,6,7)/t12-,14+;;;/m0.../s1
InChIKeyVETXQKWWFBZJLH-NWIUCKHDSA-N
MW589.41 g/mol
LogP2.74
Rot. Bonds2

About (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155844587) has the molecular formula C20H24F9N3O7 and a molecular weight of 589.41 g/mol. Its IUPAC name is (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155844587
Molecular FormulaC20H24F9N3O7
Molecular Weight589.41 g/mol
Exact Mass589.15
IUPAC Name(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O.3C2HF3O2/c1-16-6-7-18-14-11-17(9-12(14)8-16)10-13-4-2-3-5-15-13;3*3-2(4,5)1(6)7/h2-5,12,14H,6-11H2,1H3;3*(H,6,7)/t12-,14+;;;/m0.../s1
InChIKeyVETXQKWWFBZJLH-NWIUCKHDSA-N
XLogP2.74
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (CID 155844587) is (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is CN1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1.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 (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is VETXQKWWFBZJLH-NWIUCKHDSA-N. The full InChI is InChI=1S/C14H21N3O.3C2HF3O2/c1-16-6-7-18-14-11-17(9-12(14)8-16)10-13-4-2-3-5-15-13;3*3-2(4,5)1(6)7/h2-5,12,14H,6-11H2,1H3;3*(H,6,7)/t12-,14+;;;/m0.../s1.
What are the key properties of (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?
(5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 589.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-methyl-7-(pyridin-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).