8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H19FN6O5S — CID 155103172

IUPAC8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1nccc1CNC(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C17H19FN6O5S/c1-22-11(2-4-20-22)7-19-17(27)23-5-3-10-6-13(25)16(15(18)12(10)8-23)24-9-14(26)21-30(24,28)29/h2,4,6,25H,3,5,7-9H2,1H3,(H,19,27)(H,21,26)
InChIKeyVJFCCZONRQOGGC-UHFFFAOYSA-N
MW438.44 g/mol
LogP-0.29
Rot. Bonds3

About 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155103172) has the molecular formula C17H19FN6O5S and a molecular weight of 438.44 g/mol. Its IUPAC name is 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID155103172
Molecular FormulaC17H19FN6O5S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1nccc1CNC(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C17H19FN6O5S/c1-22-11(2-4-20-22)7-19-17(27)23-5-3-10-6-13(25)16(15(18)12(10)8-23)24-9-14(26)21-30(24,28)29/h2,4,6,25H,3,5,7-9H2,1H3,(H,19,27)(H,21,26)
InChIKeyVJFCCZONRQOGGC-UHFFFAOYSA-N
XLogP-0.29
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155103172) is 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1nccc1CNC(=O)N1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VJFCCZONRQOGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O5S/c1-22-11(2-4-20-22)7-19-17(27)23-5-3-10-6-13(25)16(15(18)12(10)8-23)24-9-14(26)21-30(24,28)29/h2,4,6,25H,3,5,7-9H2,1H3,(H,19,27)(H,21,26).
What are the key properties of 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 438.44 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155103172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).