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

C18H21FN6O5S — CID 155103180

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1c(CNC(=O)N2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)cnn1C
InChIInChI=1S/C18H21FN6O5S/c1-10-12(7-21-23(10)2)6-20-18(28)24-4-3-11-5-14(26)17(16(19)13(11)8-24)25-9-15(27)22-31(25,29)30/h5,7,26H,3-4,6,8-9H2,1-2H3,(H,20,28)(H,22,27)
InChIKeyLDCXIIOGTLHUNT-UHFFFAOYSA-N
MW452.47 g/mol
LogP0.02
Rot. Bonds3

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155103180) has the molecular formula C18H21FN6O5S and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID155103180
Molecular FormulaC18H21FN6O5S
Molecular Weight452.47 g/mol
Exact Mass452.13
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1c(CNC(=O)N2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)cnn1C
InChIInChI=1S/C18H21FN6O5S/c1-10-12(7-21-23(10)2)6-20-18(28)24-4-3-11-5-14(26)17(16(19)13(11)8-24)25-9-15(27)22-31(25,29)30/h5,7,26H,3-4,6,8-9H2,1-2H3,(H,20,28)(H,22,27)
InChIKeyLDCXIIOGTLHUNT-UHFFFAOYSA-N
XLogP0.02
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155103180) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1c(CNC(=O)N2CCc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3C2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LDCXIIOGTLHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O5S/c1-10-12(7-21-23(10)2)6-20-18(28)24-4-3-11-5-14(26)17(16(19)13(11)8-24)25-9-15(27)22-31(25,29)30/h5,7,26H,3-4,6,8-9H2,1-2H3,(H,20,28)(H,22,27).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155103180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).