(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O6 — CID 155852046

About (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852046) has the molecular formula C21H30F6N4O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852046
• Molecular Formula: C21H30F6N4O6
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.21
• IUPAC Name: (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O2.2C2HF3O2/c1-19-9-14(8-18-19)10-20-4-7-23-17-13-21(12-15(17)11-20)16-2-5-22-6-3-16;2*3-2(4,5)1(6)7/h8-9,15-17H,2-7,10-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
• InChIKey: PLZFJEXQMQQEMZ-WUGUAYAESA-N
• XLogP: 2.00
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 155852046) is (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PLZFJEXQMQQEMZ-WUGUAYAESA-N. The full InChI is InChI=1S/C17H28N4O2.2C2HF3O2/c1-19-9-14(8-18-19)10-20-4-7-23-17-13-21(12-15(17)11-20)16-2-5-22-6-3-16;2*3-2(4,5)1(6)7/h8-9,15-17H,2-7,10-13H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1.

What are the key properties of (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?

(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.48 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-7-(oxan-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).