11-(4-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 38021928

IUPAC11-(4-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(-c4ccc(F)cc4)ccc3n2n1
InChIInChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)6-7-20(13(11)22)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyRLFSIVCPLIBAOU-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.29
Rot. Bonds2

About 11-(4-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-(4-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 38021928) has the molecular formula C15H10FN5OS and a molecular weight of 327.34 g/mol. Its IUPAC name is 11-(4-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-(4-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 CID38021928
Molecular FormulaC15H10FN5OS
Molecular Weight327.34 g/mol
Exact Mass327.06
IUPAC Name11-(4-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(-c4ccc(F)cc4)ccc3n2n1
InChIInChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)6-7-20(13(11)22)10-4-2-9(16)3-5-10/h2-8H,1H3
InChIKeyRLFSIVCPLIBAOU-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-(4-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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-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-(4-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 38021928) is 11-(4-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-(4-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-(4-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(-c4ccc(F)cc4)ccc3n2n1.
What is the InChIKey of 11-(4-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 RLFSIVCPLIBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5OS/c1-23-15-18-14-17-8-11-12(21(14)19-15)6-7-20(13(11)22)10-4-2-9(16)3-5-10/h2-8H,1H3.
What are the key properties of 11-(4-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-(4-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-(4-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 38021928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).