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

C19H24FN5O4S — CID 155103450

IUPAC5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C19H24FN5O4S/c1-11-14(12(2)23(3)21-11)5-7-24-6-4-13-8-16(26)19(18(20)15(13)9-24)25-10-17(27)22-30(25,28)29/h8,26H,4-7,9-10H2,1-3H3,(H,22,27)
InChIKeyJTMJXOCOWMYLIC-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.66
Rot. Bonds4

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

5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103450) has the molecular formula C19H24FN5O4S and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-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-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103450
Molecular FormulaC19H24FN5O4S
Molecular Weight437.50 g/mol
Exact Mass437.15
IUPAC Name5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C19H24FN5O4S/c1-11-14(12(2)23(3)21-11)5-7-24-6-4-13-8-16(26)19(18(20)15(13)9-24)25-10-17(27)22-30(25,28)29/h8,26H,4-7,9-10H2,1-3H3,(H,22,27)
InChIKeyJTMJXOCOWMYLIC-UHFFFAOYSA-N
XLogP0.66
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-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-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-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-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103450) is 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-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-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-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-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JTMJXOCOWMYLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O4S/c1-11-14(12(2)23(3)21-11)5-7-24-6-4-13-8-16(26)19(18(20)15(13)9-24)25-10-17(27)22-30(25,28)29/h8,26H,4-7,9-10H2,1-3H3,(H,22,27).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 437.50 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).