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

C18H22FN5O3S — CID 155693966

IUPAC5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)cc1CCN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C18H22FN5O3S/c1-11-13(8-22(2)20-11)4-6-23-5-3-12-7-15(25)18(17(19)14(12)9-23)24-10-16(26)21-28(24)27/h7-8,25H,3-6,9-10H2,1-2H3,(H,21,26)
InChIKeyNRCGVBPXCSACFH-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.69
Rot. Bonds4

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

5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155693966) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID155693966
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(C)cc1CCN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1
InChIInChI=1S/C18H22FN5O3S/c1-11-13(8-22(2)20-11)4-6-23-5-3-12-7-15(25)18(17(19)14(12)9-23)24-10-16(26)21-28(24)27/h7-8,25H,3-6,9-10H2,1-2H3,(H,21,26)
InChIKeyNRCGVBPXCSACFH-UHFFFAOYSA-N
XLogP0.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 155693966) is 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is Cc1nn(C)cc1CCN1CCc2cc(O)c(N3CC(=O)NS3=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NRCGVBPXCSACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-11-13(8-22(2)20-11)4-6-23-5-3-12-7-15(25)18(17(19)14(12)9-23)24-10-16(26)21-28(24)27/h7-8,25H,3-6,9-10H2,1-2H3,(H,21,26).
What are the key properties of 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155693966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).