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

C13H16FN3O4S — CID 177376714

IUPAC5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C13H16FN3O4S/c1-16-4-2-8-6-10(18)13(12(14)9(8)3-5-16)17-7-11(19)15-22(17,20)21/h6,18H,2-5,7H2,1H3,(H,15,19)
InChIKeyCSZWJINLHGTHRJ-UHFFFAOYSA-N
MW329.35 g/mol
LogP-0.26
Rot. Bonds1

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

5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177376714) has the molecular formula C13H16FN3O4S and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(6-fluoro-8-hydroxy-3-methyl-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-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177376714
Molecular FormulaC13H16FN3O4S
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C13H16FN3O4S/c1-16-4-2-8-6-10(18)13(12(14)9(8)3-5-16)17-7-11(19)15-22(17,20)21/h6,18H,2-5,7H2,1H3,(H,15,19)
InChIKeyCSZWJINLHGTHRJ-UHFFFAOYSA-N
XLogP-0.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.26
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-methyl-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-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177376714) is 5-(6-fluoro-8-hydroxy-3-methyl-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-methyl-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-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1.
What is the InChIKey of 5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CSZWJINLHGTHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4S/c1-16-4-2-8-6-10(18)13(12(14)9(8)3-5-16)17-7-11(19)15-22(17,20)21/h6,18H,2-5,7H2,1H3,(H,15,19).
What are the key properties of 5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(6-fluoro-8-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 329.35 g/mol, XLogP of -0.26, 1 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-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177376714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).