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

C18H25N3O5S — CID 154564499

IUPACN-[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
SMILESCS(=O)(=O)NCCC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H25N3O5S/c1-27(24,25)19-9-7-17(22)20-12-15-16(13-20)26-10-8-18(23)21(15)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyIXCXBUWIQLPVRF-HOTGVXAUSA-N
MW395.48 g/mol
LogP-0.05
Rot. Bonds6

About 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

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 (PubChem CID 154564499) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID154564499
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-[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
SMILESCS(=O)(=O)NCCC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C18H25N3O5S/c1-27(24,25)19-9-7-17(22)20-12-15-16(13-20)26-10-8-18(23)21(15)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-13H2,1H3/t15-,16-/m0/s1
InChIKeyIXCXBUWIQLPVRF-HOTGVXAUSA-N
XLogP-0.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735
(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
(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-propylsulfonyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568163
(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
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(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-(3-methylbut-2-enyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154820936
(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)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NCCC(=O)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is IXCXBUWIQLPVRF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-27(24,25)19-9-7-17(22)20-12-15-16(13-20)26-10-8-18(23)21(15)11-14-5-3-2-4-6-14/h2-6,15-16,19H,7-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 395.48 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154564499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).