5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H23FN4O5S — CID 168884359

IUPAC5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CCOCC2)N3)S(=O)(=O)N1
InChIInChI=1S/C17H23FN4O5S/c18-16-12-5-11(8-19-7-10-1-3-27-4-2-10)20-13(12)6-14(23)17(16)22-9-15(24)21-28(22,25)26/h6,10-11,19-20,23H,1-5,7-9H2,(H,21,24)/t11-/m1/s1
InChIKeyFUUQSNKBSMTLEP-LLVKDONJSA-N
MW414.46 g/mol
LogP0.07
Rot. Bonds5

About 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884359) has the molecular formula C17H23FN4O5S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884359
Molecular FormulaC17H23FN4O5S
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CCOCC2)N3)S(=O)(=O)N1
InChIInChI=1S/C17H23FN4O5S/c18-16-12-5-11(8-19-7-10-1-3-27-4-2-10)20-13(12)6-14(23)17(16)22-9-15(24)21-28(22,25)26/h6,10-11,19-20,23H,1-5,7-9H2,(H,21,24)/t11-/m1/s1
InChIKeyFUUQSNKBSMTLEP-LLVKDONJSA-N
XLogP0.07
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884359) is 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](CNCC2CCOCC2)N3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FUUQSNKBSMTLEP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23FN4O5S/c18-16-12-5-11(8-19-7-10-1-3-27-4-2-10)20-13(12)6-14(23)17(16)22-9-15(24)21-28(22,25)26/h6,10-11,19-20,23H,1-5,7-9H2,(H,21,24)/t11-/m1/s1.
What are the key properties of 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 414.46 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-fluoro-6-hydroxy-2-[(oxan-4-ylmethylamino)methyl]-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168884359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).