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

C20H21F3N4O4 — CID 127022030

IUPAC[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCO[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C18H20N4O2.C2HF3O2/c23-17(14-5-2-1-3-6-14)21-9-10-24-16-13-22(12-15(16)11-21)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,15-16H,9-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyJWBDBGOQXNZWQZ-IDVLALEDSA-N
MW438.41 g/mol
LogP2.09
Rot. Bonds2

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

[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022030) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022030
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCO[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C18H20N4O2.C2HF3O2/c23-17(14-5-2-1-3-6-14)21-9-10-24-16-13-22(12-15(16)11-21)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,15-16H,9-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyJWBDBGOQXNZWQZ-IDVLALEDSA-N
XLogP2.09
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;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 [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 127022030) is [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1)N1CCO[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JWBDBGOQXNZWQZ-IDVLALEDSA-N. The full InChI is InChI=1S/C18H20N4O2.C2HF3O2/c23-17(14-5-2-1-3-6-14)21-9-10-24-16-13-22(12-15(16)11-21)18-19-7-4-8-20-18;3-2(4,5)1(6)7/h1-8,15-16H,9-13H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).