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

C13H16FN3O4S — CID 177376720

IUPAC5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIInChI=1S/C13H16FN3O4S/c1-7-4-9-8(2-3-15-7)5-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h5,7,15,18H,2-4,6H2,1H3,(H,16,19)
InChIKeyDNUGBODRUHPSOO-UHFFFAOYSA-N
MW329.35 g/mol
LogP-0.21
Rot. Bonds1

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

5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177376720) has the molecular formula C13H16FN3O4S and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(6-fluoro-8-hydroxy-4-methyl-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-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177376720
Molecular FormulaC13H16FN3O4S
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIInChI=1S/C13H16FN3O4S/c1-7-4-9-8(2-3-15-7)5-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h5,7,15,18H,2-4,6H2,1H3,(H,16,19)
InChIKeyDNUGBODRUHPSOO-UHFFFAOYSA-N
XLogP-0.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[7-(2-Cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103195
5-[7-[2-(Azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103480
Abbv-cls-484
CID 155103607
Tegeprotafib
CID 153379950
5-[2-Fluoro-6-hydroxy-4-[1-(3-methylbutyl)azetidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332046
1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
5-[7-(Cyclopropylmethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103340
5-[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119843
US20250134882, Example 3
CID 169122678
US20250129032, Example 30
CID 169128159
5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242061
Ptpn2/1-IN-3
CID 171391820

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-8-hydroxy-4-methyl-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-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177376720) is 5-(6-fluoro-8-hydroxy-4-methyl-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-4-methyl-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-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1.
What is the InChIKey of 5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DNUGBODRUHPSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4S/c1-7-4-9-8(2-3-15-7)5-10(18)13(12(9)14)17-6-11(19)16-22(17,20)21/h5,7,15,18H,2-4,6H2,1H3,(H,16,19).
What are the key properties of 5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(6-fluoro-8-hydroxy-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 329.35 g/mol, XLogP of -0.21, 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-4-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177376720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).