5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H14F3N3O4S — CID 91818339

IUPAC5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C19H14F3N3O4S/c20-11-5-6-16-23-14-7-8-24(10-13(14)18(27)25(16)9-11)17(26)12-3-1-2-4-15(12)30(28,29)19(21)22/h1-6,9,19H,7-8,10H2
InChIKeyFFMSBWGXNQBOIG-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.03
Rot. Bonds3

About 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91818339) has the molecular formula C19H14F3N3O4S and a molecular weight of 437.40 g/mol. Its IUPAC name is 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91818339
Molecular FormulaC19H14F3N3O4S
Molecular Weight437.40 g/mol
Exact Mass437.07
IUPAC Name5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C19H14F3N3O4S/c20-11-5-6-16-23-14-7-8-24(10-13(14)18(27)25(16)9-11)17(26)12-3-1-2-4-15(12)30(28,29)19(21)22/h1-6,9,19H,7-8,10H2
InChIKeyFFMSBWGXNQBOIG-UHFFFAOYSA-N
XLogP2.03
TPSA88.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91818339) is 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is FFMSBWGXNQBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4S/c20-11-5-6-16-23-14-7-8-24(10-13(14)18(27)25(16)9-11)17(26)12-3-1-2-4-15(12)30(28,29)19(21)22/h1-6,9,19H,7-8,10H2.
What are the key properties of 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 437.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethylsulfonyl)benzoyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91818339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).