[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate

C17H22FNO6S — CID 175959865

IUPAC[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate
SMILESCc1cc2c(c(OC(C)C)c1F)C(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1CO2
InChIInChI=1S/C17H22FNO6S/c1-9(2)24-16-14-13(5-10(3)15(16)18)23-8-11-6-12(25-26(4,21)22)7-19(11)17(14)20/h5,9,11-12H,6-8H2,1-4H3/t11-,12-/m1/s1
InChIKeySIELOSHRKPRUCP-VXGBXAGGSA-N
MW387.43 g/mol
LogP1.87
Rot. Bonds4

About [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate

[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate (PubChem CID 175959865) has the molecular formula C17H22FNO6S and a molecular weight of 387.43 g/mol. Its IUPAC name is [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate.

Molecular Properties

Compound Name[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate
PubChem CID175959865
Molecular FormulaC17H22FNO6S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate
SMILESCc1cc2c(c(OC(C)C)c1F)C(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1CO2
InChIInChI=1S/C17H22FNO6S/c1-9(2)24-16-14-13(5-10(3)15(16)18)23-8-11-6-12(25-26(4,21)22)7-19(11)17(14)20/h5,9,11-12H,6-8H2,1-4H3/t11-,12-/m1/s1
InChIKeySIELOSHRKPRUCP-VXGBXAGGSA-N
XLogP1.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate?
The IUPAC name of [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate (CID 175959865) is [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate.
What is the SMILES notation for [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate?
The canonical SMILES for [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate is Cc1cc2c(c(OC(C)C)c1F)C(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1CO2.
What is the InChIKey of [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate?
The InChIKey is SIELOSHRKPRUCP-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H22FNO6S/c1-9(2)24-16-14-13(5-10(3)15(16)18)23-8-11-6-12(25-26(4,21)22)7-19(11)17(14)20/h5,9,11-12H,6-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate?
[(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate has a molecular weight of 387.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R)-2-fluoro-3-methyl-11-oxo-1-propan-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-8-yl] methanesulfonate is sourced from PubChem (CID 175959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).