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

C15H18FN3O4S — CID 89419819

IUPAC(8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C15H18FN3O4S/c1-14(11-8-10(19(20)21)4-5-12(11)16)9-24(22,23)15(13(17)18-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18)/t14-/m0/s1
InChIKeyAMKVFRZWMZCNRI-AWEZNQCLSA-N
MW355.39 g/mol
LogP2.05
Rot. Bonds2

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

(8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 89419819) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID89419819
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name(8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C15H18FN3O4S/c1-14(11-8-10(19(20)21)4-5-12(11)16)9-24(22,23)15(13(17)18-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18)/t14-/m0/s1
InChIKeyAMKVFRZWMZCNRI-AWEZNQCLSA-N
XLogP2.05
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9499502, Table A: Entry 66
CID 89095137
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 13
CID 89095188
US9499502, Table A: Entry 47
CID 89095196
US9499502, Table A: Entry 28
CID 89095212
US9499502, Table A: Entry 27
CID 89095214
US9499502, Table A: Entry 35
CID 89095222
US9499502, Table A: Entry 39
CID 89095224
US9181236, Table A, 17
CID 89419817
US9181236, Table A, 7
CID 89419828

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 89419819) is (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is AMKVFRZWMZCNRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-14(11-8-10(19(20)21)4-5-12(11)16)9-24(22,23)15(13(17)18-14)6-2-3-7-15/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18)/t14-/m0/s1.
What are the key properties of (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 355.39 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2-fluoro-5-nitrophenyl)-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 89419819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).