13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

C22H15F2NO3 — CID 71545200

IUPAC13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C22H15F2NO3/c23-15-5-8-20(19(24)11-15)25-16-6-7-17-13(9-16)3-1-12-2-4-14(22(27)28)10-18(12)21(17)26/h2,4-11,25H,1,3H2,(H,27,28)
InChIKeyFCELLEPFKIIZKR-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.74
Rot. Bonds3

About 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (PubChem CID 71545200) has the molecular formula C22H15F2NO3 and a molecular weight of 379.36 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
PubChem CID71545200
Molecular FormulaC22H15F2NO3
Molecular Weight379.36 g/mol
Exact Mass379.10
IUPAC Name13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIInChI=1S/C22H15F2NO3/c23-15-5-8-20(19(24)11-15)25-16-6-7-17-13(9-16)3-1-12-2-4-14(22(27)28)10-18(12)21(17)26/h2,4-11,25H,1,3H2,(H,27,28)
InChIKeyFCELLEPFKIIZKR-UHFFFAOYSA-N
XLogP4.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The IUPAC name of 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (CID 71545200) is 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.
What is the SMILES notation for 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The canonical SMILES for 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2.
What is the InChIKey of 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The InChIKey is FCELLEPFKIIZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO3/c23-15-5-8-20(19(24)11-15)25-16-6-7-17-13(9-16)3-1-12-2-4-14(22(27)28)10-18(12)21(17)26/h2,4-11,25H,1,3H2,(H,27,28).
What are the key properties of 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid has a molecular weight of 379.36 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is sourced from PubChem (CID 71545200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).