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

C17H18FN5O4S — CID 155103167

IUPAC5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CN(CCc2cncnc2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H18FN5O4S/c18-16-13-8-22(3-1-11-6-19-10-20-7-11)4-2-12(13)5-14(24)17(16)23-9-15(25)21-28(23,26)27/h5-7,10,24H,1-4,8-9H2,(H,21,25)
InChIKeyWFZUVEWLNIBADY-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.10
Rot. Bonds4

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

5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103167) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-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-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103167
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC Name5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CN(CCc2cncnc2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H18FN5O4S/c18-16-13-8-22(3-1-11-6-19-10-20-7-11)4-2-12(13)5-14(24)17(16)23-9-15(25)21-28(23,26)27/h5-7,10,24H,1-4,8-9H2,(H,21,25)
InChIKeyWFZUVEWLNIBADY-UHFFFAOYSA-N
XLogP0.10
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-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-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103167) is 5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-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-pyrimidin-5-ylethyl)-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-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CN(CCc2cncnc2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is WFZUVEWLNIBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c18-16-13-8-22(3-1-11-6-19-10-20-7-11)4-2-12(13)5-14(24)17(16)23-9-15(25)21-28(23,26)27/h5-7,10,24H,1-4,8-9H2,(H,21,25).
What are the key properties of 5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[8-fluoro-6-hydroxy-2-(2-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.43 g/mol, XLogP of 0.10, 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-pyrimidin-5-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).