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

C17H24N2O4S — CID 154568163

IUPAC(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCCCS(=O)(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C17H24N2O4S/c1-2-10-24(21,22)18-12-15-16(13-18)23-9-8-17(20)19(15)11-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyAZPHDEXNVROUIS-HOTGVXAUSA-N
MW352.46 g/mol
LogP1.23
Rot. Bonds5

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

(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154568163) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154568163
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCCCS(=O)(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C17H24N2O4S/c1-2-10-24(21,22)18-12-15-16(13-18)23-9-8-17(20)19(15)11-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyAZPHDEXNVROUIS-HOTGVXAUSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-5-benzyl-7-propylsulfonyl-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)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(5aS,8aS)-5-benzyl-7-(3-methylbut-2-enyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154820936
N-[3-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]-3-oxopropyl]methanesulfonamide
CID 154564499
(5aS,8aS)-5-benzyl-7-(2-oxo-2-piperidin-1-ylethyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819072
ethyl 2-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]pyridine-3-carboxylate
CID 154816842
(5aS,8aS)-5-benzyl-7-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816529
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(5aS,8aS)-5-benzyl-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154818259
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464
(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154569571
(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155496737

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154568163) is (5aS,8aS)-5-benzyl-7-propylsulfonyl-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-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CCCS(=O)(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is AZPHDEXNVROUIS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-10-24(21,22)18-12-15-16(13-18)23-9-8-17(20)19(15)11-14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 352.46 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154568163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).