6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

C26H23F2NO2 — CID 71449477

IUPAC6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c1cccc2C1CCOCC1
InChIInChI=1S/C26H23F2NO2/c27-18-5-9-25(24(28)15-18)29-19-6-8-21-17(14-19)4-7-22-20(16-10-12-31-13-11-16)2-1-3-23(22)26(21)30/h1-3,5-6,8-9,14-16,29H,4,7,10-13H2
InChIKeyGLICAAYPBGPYFS-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.93
Rot. Bonds3

About 6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one

6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (PubChem CID 71449477) has the molecular formula C26H23F2NO2 and a molecular weight of 419.47 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-12-(oxan-4-yl)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)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
PubChem CID71449477
Molecular FormulaC26H23F2NO2
Molecular Weight419.47 g/mol
Exact Mass419.17
IUPAC Name6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
SMILESO=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c1cccc2C1CCOCC1
InChIInChI=1S/C26H23F2NO2/c27-18-5-9-25(24(28)15-18)29-19-6-8-21-17(14-19)4-7-22-20(16-10-12-31-13-11-16)2-1-3-23(22)26(21)30/h1-3,5-6,8-9,14-16,29H,4,7,10-13H2
InChIKeyGLICAAYPBGPYFS-UHFFFAOYSA-N
XLogP5.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one with MolForge

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Related Compounds

2-(2,4-Difluorophenyl-amino)-10,11-dihydro-dibenzo[a,d]-cyclohepten-5-one
CID 44565384
13-(2,4-Difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 71545860
Methyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546525
13-(2,4-difluoroanilino)-2-oxo-N-phenyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 156129933
6-(2-Amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 44565383
13-(2-Amino-4-fluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 46830309
3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide
CID 71457109
13-(2,4-Difluoroanilino)-5-(morpholine-4-carbonyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 71545857
Ethyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546526
Propyl 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
CID 71546527
US10167279, Example 2
CID 118948796
2-(2,4-Difluoro-phenylamino)-dibenzo[a,d]cyclohepten-5-one
CID 44565411

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-12-(oxan-4-yl)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)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one (CID 71449477) is 6-(2,4-difluoroanilino)-12-(oxan-4-yl)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)-12-(oxan-4-yl)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)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c1cccc2C1CCOCC1.
What is the InChIKey of 6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
The InChIKey is GLICAAYPBGPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO2/c27-18-5-9-25(24(28)15-18)29-19-6-8-21-17(14-19)4-7-22-20(16-10-12-31-13-11-16)2-1-3-23(22)26(21)30/h1-3,5-6,8-9,14-16,29H,4,7,10-13H2.
What are the key properties of 6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one?
6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one has a molecular weight of 419.47 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)-12-(oxan-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one is sourced from PubChem (CID 71449477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).