(5aS,8aS)-4-ethyl-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)

C21H26F9N3O7 — CID 155830430

IUPAC(5aS,8aS)-4-ethyl-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)
SMILESCCN1CCO[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/C15H23N3O.3C2HF3O2/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14;3*3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3;3*(H,6,7)/t13-,15+;;;/m0.../s1
InChIKeyZIVLEKDPUFMCOE-KMGIWCCYSA-N
MW603.44 g/mol
LogP3.13
Rot. Bonds3

About (5aS,8aS)-4-ethyl-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-ethyl-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 155830430) has the molecular formula C21H26F9N3O7 and a molecular weight of 603.44 g/mol. Its IUPAC name is (5aS,8aS)-4-ethyl-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-ethyl-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 CID155830430
Molecular FormulaC21H26F9N3O7
Molecular Weight603.44 g/mol
Exact Mass603.16
IUPAC Name(5aS,8aS)-4-ethyl-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)
SMILESCCN1CCO[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/C15H23N3O.3C2HF3O2/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14;3*3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3;3*(H,6,7)/t13-,15+;;;/m0.../s1
InChIKeyZIVLEKDPUFMCOE-KMGIWCCYSA-N
XLogP3.13
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5aS,8aS)-4-ethyl-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-ethyl-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-ethyl-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 155830430) is (5aS,8aS)-4-ethyl-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-ethyl-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-ethyl-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 CCN1CCO[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-ethyl-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 ZIVLEKDPUFMCOE-KMGIWCCYSA-N. The full InChI is InChI=1S/C15H23N3O.3C2HF3O2/c1-2-17-7-8-19-15-12-18(10-13(15)9-17)11-14-5-3-4-6-16-14;3*3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3;3*(H,6,7)/t13-,15+;;;/m0.../s1.
What are the key properties of (5aS,8aS)-4-ethyl-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-ethyl-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 603.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-ethyl-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 155830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).