5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H20FN5O4S — CID 162756881

IUPAC5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCn1cncc1CN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C17H20FN5O4S/c1-22-9-19-6-12(22)7-20-11-3-2-10-4-14(24)17(16(18)13(10)5-11)23-8-15(25)21-28(23,26)27/h4,6,9,11,20,24H,2-3,5,7-8H2,1H3,(H,21,25)/t11-/m1/s1
InChIKeyAFIVAIDLLGDNFM-LLVKDONJSA-N
MW409.44 g/mol
LogP0.09
Rot. Bonds4

About 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162756881) has the molecular formula C17H20FN5O4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162756881
Molecular FormulaC17H20FN5O4S
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCn1cncc1CN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C17H20FN5O4S/c1-22-9-19-6-12(22)7-20-11-3-2-10-4-14(24)17(16(18)13(10)5-11)23-8-15(25)21-28(23,26)27/h4,6,9,11,20,24H,2-3,5,7-8H2,1H3,(H,21,25)/t11-/m1/s1
InChIKeyAFIVAIDLLGDNFM-LLVKDONJSA-N
XLogP0.09
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-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)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162756881) is 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cn1cncc1CN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AFIVAIDLLGDNFM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20FN5O4S/c1-22-9-19-6-12(22)7-20-11-3-2-10-4-14(24)17(16(18)13(10)5-11)23-8-15(25)21-28(23,26)27/h4,6,9,11,20,24H,2-3,5,7-8H2,1H3,(H,21,25)/t11-/m1/s1.
What are the key properties of 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.44 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-1-fluoro-3-hydroxy-7-[(3-methylimidazol-4-yl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162756881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).