(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C17H21F3N2O2 — CID 154818565

IUPAC(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H21F3N2O2/c1-21-14-10-22(11-15(14)24-6-5-16(21)23)9-13-4-2-3-12(7-13)8-17(18,19)20/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyRRSCZLKJGQVSGA-GJZGRUSLSA-N
MW342.36 g/mol
LogP2.22
Rot. Bonds3

About (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154818565) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154818565
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H21F3N2O2/c1-21-14-10-22(11-15(14)24-6-5-16(21)23)9-13-4-2-3-12(7-13)8-17(18,19)20/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyRRSCZLKJGQVSGA-GJZGRUSLSA-N
XLogP2.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154818565) is (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is RRSCZLKJGQVSGA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-21-14-10-22(11-15(14)24-6-5-16(21)23)9-13-4-2-3-12(7-13)8-17(18,19)20/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 342.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-methyl-7-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154818565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).