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

C12H14FN3O4S — CID 169128159

IUPAC5-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCNCC3)S(=O)(=O)N1
InChIInChI=1S/C12H14FN3O4S/c13-11-8-2-4-14-3-1-7(8)5-9(17)12(11)16-6-10(18)15-21(16,19)20/h5,14,17H,1-4,6H2,(H,15,18)
InChIKeyQKSXFCNKUJJHHX-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.60
Rot. Bonds1

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

5-(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 169128159) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-(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-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169128159
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name5-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CCNCC3)S(=O)(=O)N1
InChIInChI=1S/C12H14FN3O4S/c13-11-8-2-4-14-3-1-7(8)5-9(17)12(11)16-6-10(18)15-21(16,19)20/h5,14,17H,1-4,6H2,(H,15,18)
InChIKeyQKSXFCNKUJJHHX-UHFFFAOYSA-N
XLogP-0.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(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-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169128159) is 5-(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-(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-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CCNCC3)S(=O)(=O)N1.
What is the InChIKey of 5-(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 QKSXFCNKUJJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c13-11-8-2-4-14-3-1-7(8)5-9(17)12(11)16-6-10(18)15-21(16,19)20/h5,14,17H,1-4,6H2,(H,15,18).
What are the key properties of 5-(6-fluoro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(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 315.33 g/mol, XLogP of -0.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 169128159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).