(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)

C24H25F9N4O8S — CID 155831936

About (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)

(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155831936) has the molecular formula C24H25F9N4O8S and a molecular weight of 700.53 g/mol. Its IUPAC name is (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831936
• Molecular Formula: C24H25F9N4O8S
• Molecular Weight: 700.53 g/mol
• Exact Mass: 700.12
• IUPAC Name: (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;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.O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1Cc1ccncc1
• InChI: InChI=1S/C18H22N4O2S.3C2HF3O2/c23-18-15-3-7-21(13-17-20-6-10-25-17)12-16(15)24-9-8-22(18)11-14-1-4-19-5-2-14;3*3-2(4,5)1(6)7/h1-2,4-6,10,15-16H,3,7-9,11-13H2;3*(H,6,7)/t15-,16+;;;/m1.../s1
• InChIKey: NKUNTPYXKBSVSX-JUQOVJQISA-N
• XLogP: 3.69
• TPSA: 170.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid) (CID 155831936) is (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;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.O=C1[C@@H]2CCN(Cc3nccs3)C[C@@H]2OCCN1Cc1ccncc1.

What is the InChIKey of (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NKUNTPYXKBSVSX-JUQOVJQISA-N. The full InChI is InChI=1S/C18H22N4O2S.3C2HF3O2/c23-18-15-3-7-21(13-17-20-6-10-25-17)12-16(15)24-9-8-22(18)11-14-1-4-19-5-2-14;3*3-2(4,5)1(6)7/h1-2,4-6,10,15-16H,3,7-9,11-13H2;3*(H,6,7)/t15-,16+;;;/m1.../s1.

What are the key properties of (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid)?

(5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 700.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,9aR)-4-(pyridin-4-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).