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

C22H17F2NO2 — CID 45280640

IUPAC6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1cccc2c1CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIInChI=1S/C22H17F2NO2/c1-27-21-4-2-3-18-17(21)8-5-13-11-15(7-9-16(13)22(18)26)25-20-10-6-14(23)12-19(20)24/h2-4,6-7,9-12,25H,5,8H2,1H3
InChIKeyLOONNPLXFHJQBY-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.05
Rot. Bonds3

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

6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280640) has the molecular formula C22H17F2NO2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280640
Molecular FormulaC22H17F2NO2
Molecular Weight365.38 g/mol
Exact Mass365.12
IUPAC Name6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1cccc2c1CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIInChI=1S/C22H17F2NO2/c1-27-21-4-2-3-18-17(21)8-5-13-11-15(7-9-16(13)22(18)26)25-20-10-6-14(23)12-19(20)24/h2-4,6-7,9-12,25H,5,8H2,1H3
InChIKeyLOONNPLXFHJQBY-UHFFFAOYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Related Compounds

Skepinone-L
CID 45279963
N-(4-benzoylphenyl)-3-methoxybenzamide
CID 837710
2-(2-Amino-4-fluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280411
2-(2,4-Difluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280412
13-(2-Chloro-4-fluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280413
5-Methoxy-13-[2-(trifluoromethyl)anilino]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280465
2-Anilino-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280466
5-Methoxy-13-(2-methoxyanilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280467
13-(4-Fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280468
(S)-2-(2,4-Difluorophenylamino)-8-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280584
8-(2,4-Difluorophenylamino)-1-hydroxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280639
8-(2-Aminophenylamino)-1-methoxy-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280641

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280640) is 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1cccc2c1CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O.
What is the InChIKey of 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is LOONNPLXFHJQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO2/c1-27-21-4-2-3-18-17(21)8-5-13-11-15(7-9-16(13)22(18)26)25-20-10-6-14(23)12-19(20)24/h2-4,6-7,9-12,25H,5,8H2,1H3.
What are the key properties of 6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2,4-difluoroanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 365.38 g/mol, XLogP of 5.05, 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-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).