11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C16H9F2N3OS — CID 135455820

IUPAC11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]cnc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12
InChIInChI=1S/C16H9F2N3OS/c17-14(18)10-6-9(8-4-2-1-3-5-8)11-12-13(23-16(11)21-10)15(22)20-7-19-12/h1-7,14H,(H,19,20,22)
InChIKeyJXDSLAZEZBXBQH-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.14
Rot. Bonds2

About 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135455820) has the molecular formula C16H9F2N3OS and a molecular weight of 329.33 g/mol. Its IUPAC name is 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135455820
Molecular FormulaC16H9F2N3OS
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]cnc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12
InChIInChI=1S/C16H9F2N3OS/c17-14(18)10-6-9(8-4-2-1-3-5-8)11-12-13(23-16(11)21-10)15(22)20-7-19-12/h1-7,14H,(H,19,20,22)
InChIKeyJXDSLAZEZBXBQH-UHFFFAOYSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[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 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135455820) is 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]cnc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12.
What is the InChIKey of 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is JXDSLAZEZBXBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3OS/c17-14(18)10-6-9(8-4-2-1-3-5-8)11-12-13(23-16(11)21-10)15(22)20-7-19-12/h1-7,14H,(H,19,20,22).
What are the key properties of 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 329.33 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135455820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).