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

C18H20F3N5O4S — CID 155852723

IUPAC[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,12,14H,4-8H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyOCHVQGBTXVNXJY-DSHXVJGRSA-N
MW459.45 g/mol
LogP1.85
Rot. Bonds2

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

[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155852723) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155852723
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2S.C2HF3O2/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,12,14H,4-8H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyOCHVQGBTXVNXJY-DSHXVJGRSA-N
XLogP1.85
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155852723) is [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(N2C[C@@H]3CN(C(=O)c4cscn4)CCO[C@@H]3C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OCHVQGBTXVNXJY-DSHXVJGRSA-N. The full InChI is InChI=1S/C16H19N5O2S.C2HF3O2/c1-11-2-3-15(19-18-11)21-7-12-6-20(4-5-23-14(12)8-21)16(22)13-9-24-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,12,14H,4-8H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.45 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).