5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H15F2N3O2 — CID 3532229

IUPAC5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cc1cc(F)cc(F)c1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C19H15F2N3O2/c20-13-7-12(8-14(21)10-13)9-18(25)23-6-4-16-15(11-23)19(26)24-5-2-1-3-17(24)22-16/h1-3,5,7-8,10H,4,6,9,11H2
InChIKeyYZCBRJSCLJCEBD-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.10
Rot. Bonds2

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

5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 3532229) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID3532229
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cc1cc(F)cc(F)c1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C19H15F2N3O2/c20-13-7-12(8-14(21)10-13)9-18(25)23-6-4-16-15(11-23)19(26)24-5-2-1-3-17(24)22-16/h1-3,5,7-8,10H,4,6,9,11H2
InChIKeyYZCBRJSCLJCEBD-UHFFFAOYSA-N
XLogP2.10
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 3532229) is 5-[2-(3,5-difluorophenyl)acetyl]-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-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(Cc1cc(F)cc(F)c1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is YZCBRJSCLJCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c20-13-7-12(8-14(21)10-13)9-18(25)23-6-4-16-15(11-23)19(26)24-5-2-1-3-17(24)22-16/h1-3,5,7-8,10H,4,6,9,11H2.
What are the key properties of 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 355.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 3532229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).