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

C14H18FN3O4S — CID 171391820

IUPAC5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C14H18FN3O4S/c1-2-17-5-3-9-7-11(19)14(13(15)10(9)4-6-17)18-8-12(20)16-23(18,21)22/h7,19H,2-6,8H2,1H3,(H,16,20)
InChIKeyCVWLNWLJBZNMAZ-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.13
Rot. Bonds2

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

5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171391820) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171391820
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIInChI=1S/C14H18FN3O4S/c1-2-17-5-3-9-7-11(19)14(13(15)10(9)4-6-17)18-8-12(20)16-23(18,21)22/h7,19H,2-6,8H2,1H3,(H,16,20)
InChIKeyCVWLNWLJBZNMAZ-UHFFFAOYSA-N
XLogP0.13
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171391820) is 5-(3-ethyl-6-fluoro-8-hydroxy-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-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1.
What is the InChIKey of 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CVWLNWLJBZNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-2-17-5-3-9-7-11(19)14(13(15)10(9)4-6-17)18-8-12(20)16-23(18,21)22/h7,19H,2-6,8H2,1H3,(H,16,20).
What are the key properties of 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 343.38 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171391820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).