(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C15H20FN3O2S — CID 89419817

IUPAC(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C15H20FN3O2S/c1-14(11-8-10(17)4-5-12(11)16)9-22(20,21)15(13(18)19-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H2,18,19)/t14-/m0/s1
InChIKeyJNDSMEHECBJJHD-AWEZNQCLSA-N
MW325.41 g/mol
LogP1.72
Rot. Bonds1

About (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419817) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419817
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C15H20FN3O2S/c1-14(11-8-10(17)4-5-12(11)16)9-22(20,21)15(13(18)19-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H2,18,19)/t14-/m0/s1
InChIKeyJNDSMEHECBJJHD-AWEZNQCLSA-N
XLogP1.72
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 66562958
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
CID 89094874
US9499502, Table A: Entry 50
CID 89095194
US9181236, Table A, 16
CID 89419819
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]acetamide
CID 66562865
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]acetamide
CID 66563059
US9499502, Table A: Entry 2
CID 86715778
(2S,3R)-3-(5-amino-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715887
US9499502, Table A: Entry 60
CID 89095147
US9499502, Table A: Entry 11
CID 89095185
US9499502, Table A: Entry 9
CID 89095186
US9499502, Table A: Entry 13
CID 89095188

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419817) is (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is JNDSMEHECBJJHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-14(11-8-10(17)4-5-12(11)16)9-22(20,21)15(13(18)19-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9,17H2,1H3,(H2,18,19)/t14-/m0/s1.
What are the key properties of (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 325.41 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(5-amino-2-fluorophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 89419817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).