1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone

C14H20N2O5S — CID 124783385

IUPAC1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
SMILESCS(=O)(=O)N1CCO[C@H]2CN(C(=O)Cc3ccco3)C[C@H]2C1
InChIInChI=1S/C14H20N2O5S/c1-22(18,19)16-4-6-21-13-10-15(8-11(13)9-16)14(17)7-12-3-2-5-20-12/h2-3,5,11,13H,4,6-10H2,1H3/t11-,13-/m0/s1
InChIKeyOMUBIJIEWBHOOZ-AAEUAGOBSA-N
MW328.39 g/mol
LogP-0.06
Rot. Bonds3

About 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone

1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone (PubChem CID 124783385) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
PubChem CID124783385
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone
SMILESCS(=O)(=O)N1CCO[C@H]2CN(C(=O)Cc3ccco3)C[C@H]2C1
InChIInChI=1S/C14H20N2O5S/c1-22(18,19)16-4-6-21-13-10-15(8-11(13)9-16)14(17)7-12-3-2-5-20-12/h2-3,5,11,13H,4,6-10H2,1H3/t11-,13-/m0/s1
InChIKeyOMUBIJIEWBHOOZ-AAEUAGOBSA-N
XLogP-0.06
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone with MolForge

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Related Compounds

1-[(5aR,8aS)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopentylethanone
CID 97473971
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-pyridin-2-ylethanone
CID 97475037
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155837800
[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(thian-4-yl)methanone
CID 124783192
1-(3-aminopyrrolidin-1-yl)-2-(furan-2-yl)ethanone
CID 83619262
4-[1-[2-(furan-2-yl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 138024921
1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
CID 131696958
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230
(5aR,9aS)-8-[(5-methylfuran-2-yl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 97409986
(3R)-N-[(2S)-1-(furan-2-yl)propan-2-yl]-1-methylsulfonylpiperidine-3-carboxamide
CID 94022233
1-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 131688423
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone?
The IUPAC name of 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone (CID 124783385) is 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone.
What is the SMILES notation for 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone?
The canonical SMILES for 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone is CS(=O)(=O)N1CCO[C@H]2CN(C(=O)Cc3ccco3)C[C@H]2C1.
What is the InChIKey of 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone?
The InChIKey is OMUBIJIEWBHOOZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-22(18,19)16-4-6-21-13-10-15(8-11(13)9-16)14(17)7-12-3-2-5-20-12/h2-3,5,11,13H,4,6-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone?
1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone has a molecular weight of 328.39 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aR)-4-methylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(furan-2-yl)ethanone is sourced from PubChem (CID 124783385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).