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

C13H16FN3O4S — CID 162756719

IUPAC5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNC[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C13H16FN3O4S/c14-12-9-3-7(5-15)1-2-8(9)4-10(18)13(12)17-6-11(19)16-22(17,20)21/h4,7,18H,1-3,5-6,15H2,(H,16,19)/t7-/m1/s1
InChIKeyLGNMWSWWCMLLHZ-SSDOTTSWSA-N
MW329.35 g/mol
LogP-0.22
Rot. Bonds2

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

5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162756719) has the molecular formula C13H16FN3O4S and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-[(7R)-7-(aminomethyl)-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-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162756719
Molecular FormulaC13H16FN3O4S
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNC[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C13H16FN3O4S/c14-12-9-3-7(5-15)1-2-8(9)4-10(18)13(12)17-6-11(19)16-22(17,20)21/h4,7,18H,1-3,5-6,15H2,(H,16,19)/t7-/m1/s1
InChIKeyLGNMWSWWCMLLHZ-SSDOTTSWSA-N
XLogP-0.22
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(7R)-7-amino-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103468
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158021318
5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128171
5-[8-fluoro-6-hydroxy-2-[[(1R)-3-oxocyclopentyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161047942
5-[(7R)-7-(dimethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509519
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
5-[2-[(2-cyclobutylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-inden-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103719
5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylpentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103153
5-[8-fluoro-6-hydroxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103164

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-7-(aminomethyl)-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-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162756719) is 5-[(7R)-7-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is NC[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LGNMWSWWCMLLHZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16FN3O4S/c14-12-9-3-7(5-15)1-2-8(9)4-10(18)13(12)17-6-11(19)16-22(17,20)21/h4,7,18H,1-3,5-6,15H2,(H,16,19)/t7-/m1/s1.
What are the key properties of 5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-7-(aminomethyl)-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 329.35 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-7-(aminomethyl)-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 162756719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).