13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C20H12F2N2O — CID 25257709

IUPAC13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ncccc12
InChIInChI=1S/C20H12F2N2O/c21-13-4-8-19(17(22)11-13)24-14-5-6-15-12(10-14)3-7-18-16(20(15)25)2-1-9-23-18/h1-11,24H
InChIKeyVSQHEDJSDFTDQR-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.77
Rot. Bonds2

About 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 25257709) has the molecular formula C20H12F2N2O and a molecular weight of 334.33 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID25257709
Molecular FormulaC20H12F2N2O
Molecular Weight334.33 g/mol
Exact Mass334.09
IUPAC Name13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ncccc12
InChIInChI=1S/C20H12F2N2O/c21-13-4-8-19(17(22)11-13)24-14-5-6-15-12(10-14)3-7-18-16(20(15)25)2-1-9-23-18/h1-11,24H
InChIKeyVSQHEDJSDFTDQR-UHFFFAOYSA-N
XLogP4.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 25257709) is 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is O=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ncccc12.
What is the InChIKey of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is VSQHEDJSDFTDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O/c21-13-4-8-19(17(22)11-13)24-14-5-6-15-12(10-14)3-7-18-16(20(15)25)2-1-9-23-18/h1-11,24H.
What are the key properties of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 334.33 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 25257709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).