11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C26H17F3N4O3S — CID 46099269

IUPAC11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESO=C(c1cc2ccccc2cn1)N1CCc2c(sc3[nH]c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c23)C1
InChIInChI=1S/C26H17F3N4O3S/c27-26(28,29)17-7-3-4-8-19(17)33-24(35)21-16-9-10-32(13-20(16)37-22(21)31-25(33)36)23(34)18-11-14-5-1-2-6-15(14)12-30-18/h1-8,11-12H,9-10,13H2,(H,31,36)
InChIKeyOXIJPHCOARMJQB-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.51
Rot. Bonds2

About 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 46099269) has the molecular formula C26H17F3N4O3S and a molecular weight of 522.51 g/mol. Its IUPAC name is 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID46099269
Molecular FormulaC26H17F3N4O3S
Molecular Weight522.51 g/mol
Exact Mass522.10
IUPAC Name11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESO=C(c1cc2ccccc2cn1)N1CCc2c(sc3[nH]c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c23)C1
InChIInChI=1S/C26H17F3N4O3S/c27-26(28,29)17-7-3-4-8-19(17)33-24(35)21-16-9-10-32(13-20(16)37-22(21)31-25(33)36)23(34)18-11-14-5-1-2-6-15(14)12-30-18/h1-8,11-12H,9-10,13H2,(H,31,36)
InChIKeyOXIJPHCOARMJQB-UHFFFAOYSA-N
XLogP4.51
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 46099269) is 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is O=C(c1cc2ccccc2cn1)N1CCc2c(sc3[nH]c(=O)n(-c4ccccc4C(F)(F)F)c(=O)c23)C1.
What is the InChIKey of 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is OXIJPHCOARMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O3S/c27-26(28,29)17-7-3-4-8-19(17)33-24(35)21-16-9-10-32(13-20(16)37-22(21)31-25(33)36)23(34)18-11-14-5-1-2-6-15(14)12-30-18/h1-8,11-12H,9-10,13H2,(H,31,36).
What are the key properties of 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 522.51 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(isoquinoline-3-carbonyl)-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 46099269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).