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

C14H16F3N3O4S — CID 177376717

IUPAC5-[3-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCN(CC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C14H16F3N3O4S/c15-11(16)6-19-3-1-8-5-10(21)14(13(17)9(8)2-4-19)20-7-12(22)18-25(20,23)24/h5,11,21H,1-4,6-7H2,(H,18,22)
InChIKeyNHFWJPORIWEHFH-UHFFFAOYSA-N
MW379.36 g/mol
LogP0.38
Rot. Bonds3

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

5-[3-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177376717) has the molecular formula C14H16F3N3O4S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177376717
Molecular FormulaC14H16F3N3O4S
Molecular Weight379.36 g/mol
Exact Mass379.08
IUPAC Name5-[3-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCN(CC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C14H16F3N3O4S/c15-11(16)6-19-3-1-8-5-10(21)14(13(17)9(8)2-4-19)20-7-12(22)18-25(20,23)24/h5,11,21H,1-4,6-7H2,(H,18,22)
InChIKeyNHFWJPORIWEHFH-UHFFFAOYSA-N
XLogP0.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[3-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-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-[3-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177376717) is 5-[3-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CCN(CC(F)F)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-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 NHFWJPORIWEHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4S/c15-11(16)6-19-3-1-8-5-10(21)14(13(17)9(8)2-4-19)20-7-12(22)18-25(20,23)24/h5,11,21H,1-4,6-7H2,(H,18,22).
What are the key properties of 5-[3-(2,2-difluoroethyl)-6-fluoro-8-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(2,2-difluoroethyl)-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 379.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-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 177376717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).