(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C13H15BrFN3O2S — CID 86715848

IUPAC(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1
InChIKeyOJSKGLKVCSCGHR-GFCCVEGCSA-N
MW376.25 g/mol
LogP1.91
Rot. Bonds1

About (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 86715848) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID86715848
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1
InChIKeyOJSKGLKVCSCGHR-GFCCVEGCSA-N
XLogP1.91
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 86715848) is (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@]1(c2cc(Br)ncc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is OJSKGLKVCSCGHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c1-12(8-5-10(14)17-6-9(8)15)7-21(19,20)13(3-2-4-13)11(16)18-12/h5-6H,2-4,7H2,1H3,(H2,16,18)/t12-/m1/s1.
What are the key properties of (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 376.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 86715848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).