4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide

C21H15ClF2N4O2S — CID 51002464

IUPAC4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15ClF2N4O2S/c1-26-18(29)13-5-4-12(9-14(13)23)28-20(31)27(19(30)21(28)7-2-8-21)15-6-3-11(10-25)16(22)17(15)24/h3-6,9H,2,7-8H2,1H3,(H,26,29)
InChIKeyOFLXZJPIFMBTTI-UHFFFAOYSA-N
MW460.89 g/mol
LogP3.91
Rot. Bonds3

About 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide

4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 51002464) has the molecular formula C21H15ClF2N4O2S and a molecular weight of 460.89 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID51002464
Molecular FormulaC21H15ClF2N4O2S
Molecular Weight460.89 g/mol
Exact Mass460.06
IUPAC Name4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15ClF2N4O2S/c1-26-18(29)13-5-4-12(9-14(13)23)28-20(31)27(19(30)21(28)7-2-8-21)15-6-3-11(10-25)16(22)17(15)24/h3-6,9H,2,7-8H2,1H3,(H,26,29)
InChIKeyOFLXZJPIFMBTTI-UHFFFAOYSA-N
XLogP3.91
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide (CID 51002464) is 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C23CCC3)cc1F.
What is the InChIKey of 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is OFLXZJPIFMBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2S/c1-26-18(29)13-5-4-12(9-14(13)23)28-20(31)27(19(30)21(28)7-2-8-21)15-6-3-11(10-25)16(22)17(15)24/h3-6,9H,2,7-8H2,1H3,(H,26,29).
What are the key properties of 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide?
4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 460.89 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-chloro-4-cyano-2-fluorophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 51002464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).