5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H20FN3O4S — CID 177376715

IUPAC5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C15H20FN3O4S/c1-9(2)18-5-3-10-7-12(20)15(14(16)11(10)4-6-18)19-8-13(21)17-24(19,22)23/h7,9,20H,3-6,8H2,1-2H3,(H,17,21)
InChIKeyVRKFNXBYFPUSBP-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.52
Rot. Bonds2

About 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177376715) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177376715
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C15H20FN3O4S/c1-9(2)18-5-3-10-7-12(20)15(14(16)11(10)4-6-18)19-8-13(21)17-24(19,22)23/h7,9,20H,3-6,8H2,1-2H3,(H,17,21)
InChIKeyVRKFNXBYFPUSBP-UHFFFAOYSA-N
XLogP0.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177376715) is 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1.
What is the InChIKey of 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VRKFNXBYFPUSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-9(2)18-5-3-10-7-12(20)15(14(16)11(10)4-6-18)19-8-13(21)17-24(19,22)23/h7,9,20H,3-6,8H2,1-2H3,(H,17,21).
What are the key properties of 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 357.41 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-8-hydroxy-3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177376715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).