5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C15H9FN4OS — CID 20894826

IUPAC5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)n(-c3ccccc3F)nnc12
InChIInChI=1S/C15H9FN4OS/c1-8-6-7-9-12-13(22-14(9)17-8)15(21)20(19-18-12)11-5-3-2-4-10(11)16/h2-7H,1H3
InChIKeyACSGXZLKAWXDSN-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.84
Rot. Bonds1

About 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 20894826) has the molecular formula C15H9FN4OS and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID20894826
Molecular FormulaC15H9FN4OS
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Name5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1ccc2c(n1)sc1c(=O)n(-c3ccccc3F)nnc12
InChIInChI=1S/C15H9FN4OS/c1-8-6-7-9-12-13(22-14(9)17-8)15(21)20(19-18-12)11-5-3-2-4-10(11)16/h2-7H,1H3
InChIKeyACSGXZLKAWXDSN-UHFFFAOYSA-N
XLogP2.84
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 20894826) is 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc2c(n1)sc1c(=O)n(-c3ccccc3F)nnc12.
What is the InChIKey of 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is ACSGXZLKAWXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4OS/c1-8-6-7-9-12-13(22-14(9)17-8)15(21)20(19-18-12)11-5-3-2-4-10(11)16/h2-7H,1H3.
What are the key properties of 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 312.33 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 20894826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).