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

C25H18FN3O3 — CID 91632550

IUPAC5-(2-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C25H18FN3O3/c26-17-10-11-22-27-21-12-13-28(15-20(21)25(32)29(22)14-17)24(31)19-9-5-4-8-18(19)23(30)16-6-2-1-3-7-16/h1-11,14H,12-13,15H2
InChIKeyLTLSOLUYXJKNEZ-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.26
Rot. Bonds3

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

5-(2-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632550) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-(2-benzoylbenzoyl)-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-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632550
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name5-(2-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1ccccc1)c1ccccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C25H18FN3O3/c26-17-10-11-22-27-21-12-13-28(15-20(21)25(32)29(22)14-17)24(31)19-9-5-4-8-18(19)23(30)16-6-2-1-3-7-16/h1-11,14H,12-13,15H2
InChIKeyLTLSOLUYXJKNEZ-UHFFFAOYSA-N
XLogP3.26
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzoylbenzoyl)-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-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632550) is 5-(2-benzoylbenzoyl)-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-benzoylbenzoyl)-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-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1ccccc1)c1ccccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 5-(2-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is LTLSOLUYXJKNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c26-17-10-11-22-27-21-12-13-28(15-20(21)25(32)29(22)14-17)24(31)19-9-5-4-8-18(19)23(30)16-6-2-1-3-7-16/h1-11,14H,12-13,15H2.
What are the key properties of 5-(2-benzoylbenzoyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2-benzoylbenzoyl)-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 427.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzoylbenzoyl)-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 91632550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).