13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C22H17F2NO2 — CID 45280412

IUPAC13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C22H17F2NO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(23)11-20(21)24/h4-12,25H,2-3H2,1H3
InChIKeyCPDXPKUSKNZCQM-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.05
Rot. Bonds3

About 13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280412) has the molecular formula C22H17F2NO2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280412
Molecular FormulaC22H17F2NO2
Molecular Weight365.38 g/mol
Exact Mass365.12
IUPAC Name13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C22H17F2NO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(23)11-20(21)24/h4-12,25H,2-3H2,1H3
InChIKeyCPDXPKUSKNZCQM-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

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-5-methoxytricyclo[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)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280412) is 13-(2,4-difluoroanilino)-5-methoxytricyclo[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)-5-methoxytricyclo[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)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is CPDXPKUSKNZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO2/c1-27-17-7-4-13-2-3-14-10-16(6-8-18(14)22(26)19(13)12-17)25-21-9-5-15(23)11-20(21)24/h4-12,25H,2-3H2,1H3.
What are the key properties of 13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
13-(2,4-difluoroanilino)-5-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 13-(2,4-difluoroanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).