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

C15H19FN2O4S — CID 97420284

IUPAC1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C15H19FN2O4S/c1-11(19)17-6-7-22-14-10-18(9-12(14)8-17)23(20,21)15-5-3-2-4-13(15)16/h2-5,12,14H,6-10H2,1H3/t12-,14+/m0/s1
InChIKeyBGQUSSCGJYCPGA-GXTWGEPZSA-N
MW342.39 g/mol
LogP0.69
Rot. Bonds2

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

1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 97420284) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
PubChem CID97420284
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C15H19FN2O4S/c1-11(19)17-6-7-22-14-10-18(9-12(14)8-17)23(20,21)15-5-3-2-4-13(15)16/h2-5,12,14H,6-10H2,1H3/t12-,14+/m0/s1
InChIKeyBGQUSSCGJYCPGA-GXTWGEPZSA-N
XLogP0.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (CID 97420284) is 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is CC(=O)N1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3F)C[C@@H]2C1.
What is the InChIKey of 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is BGQUSSCGJYCPGA-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-11(19)17-6-7-22-14-10-18(9-12(14)8-17)23(20,21)15-5-3-2-4-13(15)16/h2-5,12,14H,6-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 342.39 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-7-(2-fluorophenyl)sulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 97420284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).