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

C21H25F6N5O5S — CID 127022308

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

(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022308) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022308
• Molecular Formula: C21H25F6N5O5S
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.15
• IUPAC Name: (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2C[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5OS.2C2HF3O2/c1-12-3-4-17(20-19-12)22-8-14-7-21(5-6-23-16(14)10-22)9-15-11-24-13(2)18-15;2*3-2(4,5)1(6)7/h3-4,11,14,16H,5-10H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1
• InChIKey: MOQJMBUBUBTZHC-HSAGCVDLSA-N
• XLogP: 3.15
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 127022308) is (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2C[C@@H]3CN(Cc4csc(C)n4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MOQJMBUBUBTZHC-HSAGCVDLSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-12-3-4-17(20-19-12)22-8-14-7-21(5-6-23-16(14)10-22)9-15-11-24-13(2)18-15;2*3-2(4,5)1(6)7/h3-4,11,14,16H,5-10H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1.

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

(5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 573.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,8aS)-7-(6-methylpyridazin-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 127022308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).