(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C14H16FN3O4S — CID 89419880

IUPAC(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C14H16FN3O4S/c1-13(10-7-9(18(19)20)3-4-11(10)15)8-23(21,22)14(5-2-6-14)12(16)17-13/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyIZCTVCBOWSLGFL-ZDUSSCGKSA-N
MW341.36 g/mol
LogP1.66
Rot. Bonds2

About (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 89419880) has the molecular formula C14H16FN3O4S and a molecular weight of 341.36 g/mol. Its IUPAC name is (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID89419880
Molecular FormulaC14H16FN3O4S
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C14H16FN3O4S/c1-13(10-7-9(18(19)20)3-4-11(10)15)8-23(21,22)14(5-2-6-14)12(16)17-13/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17)/t13-/m0/s1
InChIKeyIZCTVCBOWSLGFL-ZDUSSCGKSA-N
XLogP1.66
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.66
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
US9181236, Table A, 16
CID 89419819
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

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 89419880) is (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is IZCTVCBOWSLGFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16FN3O4S/c1-13(10-7-9(18(19)20)3-4-11(10)15)8-23(21,22)14(5-2-6-14)12(16)17-13/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17)/t13-/m0/s1.
What are the key properties of (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 341.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 89419880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).