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

C12H14FN3O4S — CID 155346481

IUPAC5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C12H14FN3O4S/c1-15-3-2-7-4-9(17)12(11(13)8(7)5-15)16-6-10(18)14-21(16,19)20/h4,17H,2-3,5-6H2,1H3,(H,14,18)
InChIKeyWSJWANPFDRIPSG-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.30
Rot. Bonds1

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

5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155346481) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155346481
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C12H14FN3O4S/c1-15-3-2-7-4-9(17)12(11(13)8(7)5-15)16-6-10(18)14-21(16,19)20/h4,17H,2-3,5-6H2,1H3,(H,14,18)
InChIKeyWSJWANPFDRIPSG-UHFFFAOYSA-N
XLogP-0.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
5-[8-fluoro-6-hydroxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103164
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-(dimethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509519
5-[2-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103650
5-[(7R)-7-amino-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103468
5-[8-fluoro-6-hydroxy-2-[[(1R)-3-oxocyclopentyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161047942
N-[3-(dimethylamino)propyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103467
5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103151
5-[2-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103787
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520

Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155346481) is 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WSJWANPFDRIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-15-3-2-7-4-9(17)12(11(13)8(7)5-15)16-6-10(18)14-21(16,19)20/h4,17H,2-3,5-6H2,1H3,(H,14,18).
What are the key properties of 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 315.33 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155346481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).