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

C20H14F2N2O — CID 25257471

IUPAC13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ncccc21
InChIInChI=1S/C20H14F2N2O/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/h1-2,4-6,8-11,24H,3,7H2
InChIKeyPDGWSAMBZOXARN-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.43
Rot. Bonds2

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

13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 25257471) has the molecular formula C20H14F2N2O and a molecular weight of 336.34 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID25257471
Molecular FormulaC20H14F2N2O
Molecular Weight336.34 g/mol
Exact Mass336.11
IUPAC Name13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ncccc21
InChIInChI=1S/C20H14F2N2O/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/h1-2,4-6,8-11,24H,3,7H2
InChIKeyPDGWSAMBZOXARN-UHFFFAOYSA-N
XLogP4.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.43
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),4,6,12,14-hexaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 25257471) is 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ncccc21.
What is the InChIKey of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is PDGWSAMBZOXARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O/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/h1-2,4-6,8-11,24H,3,7H2.
What are the key properties of 13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 336.34 g/mol, XLogP of 4.43, 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),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 25257471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).