2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

C21H19FN4O2S — CID 9490559

IUPAC2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCCc3ccccc3F)cnc12
InChIInChI=1S/C21H19FN4O2S/c1-12-9-13(2)25-20-17(12)18-19(29-20)21(28)26(11-24-18)10-16(27)23-8-7-14-5-3-4-6-15(14)22/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,27)
InChIKeyCJKJFOPWYHXYMZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.12
Rot. Bonds5

About 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide

2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 9490559) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID9490559
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCCc3ccccc3F)cnc12
InChIInChI=1S/C21H19FN4O2S/c1-12-9-13(2)25-20-17(12)18-19(29-20)21(28)26(11-24-18)10-16(27)23-8-7-14-5-3-4-6-15(14)22/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,27)
InChIKeyCJKJFOPWYHXYMZ-UHFFFAOYSA-N
XLogP3.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 9490559) is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCCc3ccccc3F)cnc12.
What is the InChIKey of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is CJKJFOPWYHXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-12-9-13(2)25-20-17(12)18-19(29-20)21(28)26(11-24-18)10-16(27)23-8-7-14-5-3-4-6-15(14)22/h3-6,9,11H,7-8,10H2,1-2H3,(H,23,27).
What are the key properties of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 410.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 9490559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).