5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H15F2N3O2 — CID 4076572

IUPAC5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1c(F)cccc1F)C3
InChIInChI=1S/C19H15F2N3O2/c1-11-4-3-8-24-17(11)22-15-7-9-23(10-12(15)18(24)25)19(26)16-13(20)5-2-6-14(16)21/h2-6,8H,7,9-10H2,1H3
InChIKeyHTKPAPYLRUUMBO-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.48
Rot. Bonds1

About 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4076572) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4076572
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1c(F)cccc1F)C3
InChIInChI=1S/C19H15F2N3O2/c1-11-4-3-8-24-17(11)22-15-7-9-23(10-12(15)18(24)25)19(26)16-13(20)5-2-6-14(16)21/h2-6,8H,7,9-10H2,1H3
InChIKeyHTKPAPYLRUUMBO-UHFFFAOYSA-N
XLogP2.48
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4076572) is 5-(2,6-difluorobenzoyl)-11-methyl-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-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1c(F)cccc1F)C3.
What is the InChIKey of 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is HTKPAPYLRUUMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c1-11-4-3-8-24-17(11)22-15-7-9-23(10-12(15)18(24)25)19(26)16-13(20)5-2-6-14(16)21/h2-6,8H,7,9-10H2,1H3.
What are the key properties of 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2,6-difluorobenzoyl)-11-methyl-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 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorobenzoyl)-11-methyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4076572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).