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

C19H24F4N2O4 — CID 155833194

IUPAC1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-2-19-7-8-22-16-12-20(11-14(16)10-19)17(21)9-13-3-5-15(18)6-4-13;3-2(4,5)1(6)7/h3-6,14,16H,2,7-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyGZXZQLZKCMYBMZ-KUARMEPBSA-N
MW420.40 g/mol
LogP2.18
Rot. Bonds3

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

1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155833194) has the molecular formula C19H24F4N2O4 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155833194
Molecular FormulaC19H24F4N2O4
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Name1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN2O2.C2HF3O2/c1-2-19-7-8-22-16-12-20(11-14(16)10-19)17(21)9-13-3-5-15(18)6-4-13;3-2(4,5)1(6)7/h3-6,14,16H,2,7-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyGZXZQLZKCMYBMZ-KUARMEPBSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;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 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 155833194) is 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is CCN1CCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GZXZQLZKCMYBMZ-KUARMEPBSA-N. The full InChI is InChI=1S/C17H23FN2O2.C2HF3O2/c1-2-19-7-8-22-16-12-20(11-14(16)10-19)17(21)9-13-3-5-15(18)6-4-13;3-2(4,5)1(6)7/h3-6,14,16H,2,7-12H2,1H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).