5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H24FN3O4S — CID 155103192

IUPAC5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC2CCC2)CC3)S(=O)(=O)N1
InChIInChI=1S/C18H24FN3O4S/c19-17-14-9-13(20-7-6-11-2-1-3-11)5-4-12(14)8-15(23)18(17)22-10-16(24)21-27(22,25)26/h8,11,13,20,23H,1-7,9-10H2,(H,21,24)/t13-/m1/s1
InChIKeyCHROGQSZIDZWIA-CYBMUJFWSA-N
MW397.47 g/mol
LogP1.35
Rot. Bonds5

About 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103192) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103192
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC2CCC2)CC3)S(=O)(=O)N1
InChIInChI=1S/C18H24FN3O4S/c19-17-14-9-13(20-7-6-11-2-1-3-11)5-4-12(14)8-15(23)18(17)22-10-16(24)21-27(22,25)26/h8,11,13,20,23H,1-7,9-10H2,(H,21,24)/t13-/m1/s1
InChIKeyCHROGQSZIDZWIA-CYBMUJFWSA-N
XLogP1.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-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-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103192) is 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC2CCC2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CHROGQSZIDZWIA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c19-17-14-9-13(20-7-6-11-2-1-3-11)5-4-12(14)8-15(23)18(17)22-10-16(24)21-27(22,25)26/h8,11,13,20,23H,1-7,9-10H2,(H,21,24)/t13-/m1/s1.
What are the key properties of 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 397.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).