6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C21H15F2NO — CID 44565384

IUPAC6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESO=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C21H15F2NO/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6H2
InChIKeyONKRGPPYJKVSHA-UHFFFAOYSA-N
MW335.35 g/mol
LogP5.04
Rot. Bonds2

About 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 44565384) has the molecular formula C21H15F2NO and a molecular weight of 335.35 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID44565384
Molecular FormulaC21H15F2NO
Molecular Weight335.35 g/mol
Exact Mass335.11
IUPAC Name6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESO=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C21H15F2NO/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6H2
InChIKeyONKRGPPYJKVSHA-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The IUPAC name of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 44565384) is 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one.
What is the SMILES notation for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The canonical SMILES for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is ONKRGPPYJKVSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25/h1-4,7-12,24H,5-6H2.
What are the key properties of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 335.35 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 44565384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).