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

C17H22FN3O4S — CID 155103255

IUPAC5-[(7R)-7-(2-cyclopropylethylamino)-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](NCCC2CC2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,1-6,8-9H2,(H,20,23)/t12-/m1/s1
InChIKeyJUEOGEQLKIKONH-GFCCVEGCSA-N
MW383.45 g/mol
LogP0.96
Rot. Bonds5

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

5-[(7R)-7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103255) has the molecular formula C17H22FN3O4S and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-[(7R)-7-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103255
Molecular FormulaC17H22FN3O4S
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name5-[(7R)-7-(2-cyclopropylethylamino)-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](NCCC2CC2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H22FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,1-6,8-9H2,(H,20,23)/t12-/m1/s1
InChIKeyJUEOGEQLKIKONH-GFCCVEGCSA-N
XLogP0.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-7-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103255) is 5-[(7R)-7-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-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-cyclopropylethylamino)-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](NCCC2CC2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JUEOGEQLKIKONH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FN3O4S/c18-16-13-8-12(19-6-5-10-1-2-10)4-3-11(13)7-14(22)17(16)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,1-6,8-9H2,(H,20,23)/t12-/m1/s1.
What are the key properties of 5-[(7R)-7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-7-(2-cyclopropylethylamino)-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 383.45 g/mol, XLogP of 0.96, 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-cyclopropylethylamino)-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 155103255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).