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

C17H19F3N2O3 — CID 154570104

IUPAC(5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H19F3N2O3/c1-21-13-9-22(10-14(13)25-6-5-15(21)23)16(24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyVOYIKYFBDNIIJK-KBPBESRZSA-N
MW356.34 g/mol
LogP1.71
Rot. Bonds2

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

(5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154570104) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154570104
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name(5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H19F3N2O3/c1-21-13-9-22(10-14(13)25-6-5-15(21)23)16(24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyVOYIKYFBDNIIJK-KBPBESRZSA-N
XLogP1.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-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-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154570104) is (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-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-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is VOYIKYFBDNIIJK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-21-13-9-22(10-14(13)25-6-5-15(21)23)16(24)8-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-methyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 356.34 g/mol, XLogP of 1.71, 2 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-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154570104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).