11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H10FN5OS — CID 38022045

IUPAC11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccccc4F)ccc3n2n1
InChIInChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-9-11(21(14)19-15)6-7-20(13(9)22)12-5-3-2-4-10(12)16/h2-8H,1H3
InChIKeyUPNQDJRGZULJLD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.29
Rot. Bonds2

About 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 38022045) has the molecular formula C15H10FN5OS and a molecular weight of 327.34 g/mol. Its IUPAC name is 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID38022045
Molecular FormulaC15H10FN5OS
Molecular Weight327.34 g/mol
Exact Mass327.06
IUPAC Name11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccccc4F)ccc3n2n1
InChIInChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-9-11(21(14)19-15)6-7-20(13(9)22)12-5-3-2-4-10(12)16/h2-8H,1H3
InChIKeyUPNQDJRGZULJLD-UHFFFAOYSA-N
XLogP2.29
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one 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-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 38022045) is 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(-c4ccccc4F)ccc3n2n1.
What is the InChIKey of 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UPNQDJRGZULJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-9-11(21(14)19-15)6-7-20(13(9)22)12-5-3-2-4-10(12)16/h2-8H,1H3.
What are the key properties of 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 327.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 38022045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).