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

C14H18FN3O4S — CID 177376721

IUPAC5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIInChI=1S/C14H18FN3O4S/c1-2-9-6-10-8(3-4-16-9)5-11(19)14(13(10)15)18-7-12(20)17-23(18,21)22/h5,9,16,19H,2-4,6-7H2,1H3,(H,17,20)
InChIKeyBNIRYFLBKHWKGM-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.18
Rot. Bonds2

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

5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177376721) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177376721
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIInChI=1S/C14H18FN3O4S/c1-2-9-6-10-8(3-4-16-9)5-11(19)14(13(10)15)18-7-12(20)17-23(18,21)22/h5,9,16,19H,2-4,6-7H2,1H3,(H,17,20)
InChIKeyBNIRYFLBKHWKGM-UHFFFAOYSA-N
XLogP0.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177376721) is 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1.
What is the InChIKey of 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is BNIRYFLBKHWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-2-9-6-10-8(3-4-16-9)5-11(19)14(13(10)15)18-7-12(20)17-23(18,21)22/h5,9,16,19H,2-4,6-7H2,1H3,(H,17,20).
What are the key properties of 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 343.38 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177376721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).