[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 127023546

About [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127023546) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127023546
• Molecular Formula: C21H29F3N4O4
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.21
• IUPAC Name: [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(C(=O)N2C[C@@H]3CN(CC4CCCC4)CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O2.C2HF3O2/c1-14-8-21-17(9-20-14)19(24)23-12-16-11-22(6-7-25-18(16)13-23)10-15-4-2-3-5-15;3-2(4,5)1(6)7/h8-9,15-16,18H,2-7,10-13H2,1H3;(H,6,7)/t16-,18+;/m0./s1
• InChIKey: HILPNDLRNNMQDF-KUGOCAJQSA-N
• XLogP: 2.38
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127023546) is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2C[C@@H]3CN(CC4CCCC4)CCO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is HILPNDLRNNMQDF-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-14-8-21-17(9-20-14)19(24)23-12-16-11-22(6-7-25-18(16)13-23)10-15-4-2-3-5-15;3-2(4,5)1(6)7/h8-9,15-16,18H,2-7,10-13H2,1H3;(H,6,7)/t16-,18+;/m0./s1.

What are the key properties of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).