9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C22H29F9N4O9S — CID 155827793

About 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827793) has the molecular formula C22H29F9N4O9S and a molecular weight of 696.54 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827793
• Molecular Formula: C22H29F9N4O9S
• Molecular Weight: 696.54 g/mol
• Exact Mass: 696.15
• IUPAC Name: 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CC(C(=O)O)CN2CCN(Cc3nccs3)CC2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O3S.3C2HF3O2/c1-23-6-5-19-8-13(16(21)22)9-20-4-3-18(10-14(20)11-19)12-15-17-2-7-24-15;3*3-2(4,5)1(6)7/h2,7,13-14H,3-6,8-12H2,1H3,(H,21,22);3*(H,6,7)
• InChIKey: ISBWEDZNCYSPEX-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 181.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 155827793) is 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is COCCN1CC(C(=O)O)CN2CCN(Cc3nccs3)CC2C1.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 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ISBWEDZNCYSPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.3C2HF3O2/c1-23-6-5-19-8-13(16(21)22)9-20-4-3-18(10-14(20)11-19)12-15-17-2-7-24-15;3*3-2(4,5)1(6)7/h2,7,13-14H,3-6,8-12H2,1H3,(H,21,22);3*(H,6,7).

What are the key properties of 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 696.54 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).