13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C21H13F2NO2 — CID 45279910

IUPAC13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ccc(O)cc12
InChIInChI=1S/C21H13F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h1-11,24-25H
InChIKeyRYBPMRFWGUEHRS-UHFFFAOYSA-N
MW349.34 g/mol
LogP5.08
Rot. Bonds2

About 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 45279910) has the molecular formula C21H13F2NO2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID45279910
Molecular FormulaC21H13F2NO2
Molecular Weight349.34 g/mol
Exact Mass349.09
IUPAC Name13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ccc(O)cc12
InChIInChI=1S/C21H13F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h1-11,24-25H
InChIKeyRYBPMRFWGUEHRS-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 55.08
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)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 45279910) is 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is O=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ccc(O)cc12.
What is the InChIKey of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is RYBPMRFWGUEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO2/c22-14-4-8-20(19(23)10-14)24-15-5-7-17-13(9-15)2-1-12-3-6-16(25)11-18(12)21(17)26/h1-11,24-25H.
What are the key properties of 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 349.34 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluoroanilino)-5-hydroxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 45279910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).