[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155831977

IUPAC[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncccn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-17(16-18-3-1-4-19-16)21-10-14-9-20(5-6-23-15(14)11-21)8-13-2-7-24-12-13;3-2(4,5)1(6)7/h1-4,7,12,14-15H,5-6,8-11H2;(H,6,7)/t14-,15+;/m0./s1
InChIKeyNWLFQYHFAVCOED-LDXVYITESA-N
MW458.46 g/mol
LogP2.14
Rot. Bonds3

About [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831977) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155831977
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncccn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-17(16-18-3-1-4-19-16)21-10-14-9-20(5-6-23-15(14)11-21)8-13-2-7-24-12-13;3-2(4,5)1(6)7/h1-4,7,12,14-15H,5-6,8-11H2;(H,6,7)/t14-,15+;/m0./s1
InChIKeyNWLFQYHFAVCOED-LDXVYITESA-N
XLogP2.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155831977) is [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ncccn1)N1C[C@@H]2CN(Cc3ccsc3)CCO[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NWLFQYHFAVCOED-LDXVYITESA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-17(16-18-3-1-4-19-16)21-10-14-9-20(5-6-23-15(14)11-21)8-13-2-7-24-12-13;3-2(4,5)1(6)7/h1-4,7,12,14-15H,5-6,8-11H2;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).