5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C16H11FN4OS — CID 20894788

IUPAC5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)nnc12
InChIInChI=1S/C16H11FN4OS/c1-8-7-9(2)18-15-12(8)13-14(23-15)16(22)21(20-19-13)11-5-3-10(17)4-6-11/h3-7H,1-2H3
InChIKeyLSRHTQIXABBJLV-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.15
Rot. Bonds1

About 5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(4-fluorophenyl)-11,13-dimethyl-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 20894788) has the molecular formula C16H11FN4OS and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-11,13-dimethyl-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-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID20894788
Molecular FormulaC16H11FN4OS
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)nnc12
InChIInChI=1S/C16H11FN4OS/c1-8-7-9(2)18-15-12(8)13-14(23-15)16(22)21(20-19-13)11-5-3-10(17)4-6-11/h3-7H,1-2H3
InChIKeyLSRHTQIXABBJLV-UHFFFAOYSA-N
XLogP3.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-fluorophenyl)-11,13-dimethyl-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-(4-fluorophenyl)-11,13-dimethyl-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-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 20894788) is 5-(4-fluorophenyl)-11,13-dimethyl-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-(4-fluorophenyl)-11,13-dimethyl-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-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)nnc12.
What is the InChIKey of 5-(4-fluorophenyl)-11,13-dimethyl-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 LSRHTQIXABBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS/c1-8-7-9(2)18-15-12(8)13-14(23-15)16(22)21(20-19-13)11-5-3-10(17)4-6-11/h3-7H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(4-fluorophenyl)-11,13-dimethyl-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 326.36 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-11,13-dimethyl-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 20894788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).