(5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

C24H30F9N3O8 — CID 155835864

About (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)

(5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155835864) has the molecular formula C24H30F9N3O8 and a molecular weight of 659.50 g/mol. Its IUPAC name is (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835864
• Molecular Formula: C24H30F9N3O8
• Molecular Weight: 659.50 g/mol
• Exact Mass: 659.19
• IUPAC Name: (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCO[C@@H]3CN(C4CCOC4)CC[C@@H]3C2)ccn1
• InChI: InChI=1S/C18H27N3O2.3C2HF3O2/c1-5-19-6-2-15(1)11-20-8-10-23-18-13-21(7-3-16(18)12-20)17-4-9-22-14-17;3*3-2(4,5)1(6)7/h1-2,5-6,16-18H,3-4,7-14H2;3*(H,6,7)/t16-,17?,18-;;;/m1.../s1
• InChIKey: HMVUWJFTQOMVSF-NNHJSRMQSA-N
• XLogP: 3.29
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) (CID 155835864) is (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCO[C@@H]3CN(C4CCOC4)CC[C@@H]3C2)ccn1.

What is the InChIKey of (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HMVUWJFTQOMVSF-NNHJSRMQSA-N. The full InChI is InChI=1S/C18H27N3O2.3C2HF3O2/c1-5-19-6-2-15(1)11-20-8-10-23-18-13-21(7-3-16(18)12-20)17-4-9-22-14-17;3*3-2(4,5)1(6)7/h1-2,5-6,16-18H,3-4,7-14H2;3*(H,6,7)/t16-,17?,18-;;;/m1.../s1.

What are the key properties of (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)?

(5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 659.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).