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

C23H28F6N4O5S — CID 127023390

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

(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023390) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023390
• Molecular Formula: C23H28F6N4O5S
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.17
• IUPAC Name: (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCO[C@@H]3CN(Cc4ccccn4)CC[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4OS.2C2HF3O2/c1-15-21-18(14-25-15)12-23-8-9-24-19-13-22(7-5-16(19)10-23)11-17-4-2-3-6-20-17;2*3-2(4,5)1(6)7/h2-4,6,14,16,19H,5,7-13H2,1H3;2*(H,6,7)/t16-,19-;;/m1../s1
• InChIKey: ODNVUKYYFKPPPK-NMWSZSNKSA-N
• XLogP: 3.84
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127023390) is (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCO[C@@H]3CN(Cc4ccccn4)CC[C@@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is ODNVUKYYFKPPPK-NMWSZSNKSA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-15-21-18(14-25-15)12-23-8-9-24-19-13-22(7-5-16(19)10-23)11-17-4-2-3-6-20-17;2*3-2(4,5)1(6)7/h2-4,6,14,16,19H,5,7-13H2,1H3;2*(H,6,7)/t16-,19-;;/m1../s1.

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

(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).