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

C22H23F3N2O2 — CID 154816388

IUPAC(5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)18-8-4-7-17(11-18)12-26-14-19-20(15-26)29-10-9-21(28)27(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1
InChIKeyKGTARKAVEURTJK-PMACEKPBSA-N
MW404.43 g/mol
LogP3.71
Rot. Bonds4

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

(5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154816388) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154816388
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C1CCO[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)18-8-4-7-17(11-18)12-26-14-19-20(15-26)29-10-9-21(28)27(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1
InChIKeyKGTARKAVEURTJK-PMACEKPBSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775129
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
6-Benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 76400728
(5R)-2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550197
(5S)-2-benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550200
(5R)-2-[(1S)-1-phenylethyl]-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550326
(5S)-2-[(1R)-1-phenylethyl]-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550337
(5S)-2-[(1S)-1-phenylethyl]-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550339
(5R)-2-[(1R)-1-phenylethyl]-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 129550341
2-(1-Phenylethyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679034
2-Benzyl-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679042
rel-(5aS,8aS)-5-benzyl-7-[N-(4-fluorobenzyl)-N-methylglycyl]octahydro-4H-pyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154563484

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154816388) is (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)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-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C1CCO[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is KGTARKAVEURTJK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)18-8-4-7-17(11-18)12-26-14-19-20(15-26)29-10-9-21(28)27(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 404.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-[[3-(trifluoromethyl)phenyl]methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154816388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).