6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol

C25H25F2NO4 — CID 160566872

IUPAC6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol
SMILESCOC[C@@H](O)CO.O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C21H15F2NO.C4H10O3/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25;1-7-3-4(6)2-5/h1-4,7-12,24H,5-6H2;4-6H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyRAANHXYPLHQWNC-VWMHFEHESA-N
MW441.47 g/mol
LogP4.02
Rot. Bonds5

About 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol

6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol (PubChem CID 160566872) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol.

Molecular Properties

Compound Name6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol
PubChem CID160566872
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol
SMILESCOC[C@@H](O)CO.O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIInChI=1S/C21H15F2NO.C4H10O3/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25;1-7-3-4(6)2-5/h1-4,7-12,24H,5-6H2;4-6H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyRAANHXYPLHQWNC-VWMHFEHESA-N
XLogP4.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol?
The IUPAC name of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol (CID 160566872) is 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol.
What is the SMILES notation for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol?
The canonical SMILES for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol is COC[C@@H](O)CO.O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21.
What is the InChIKey of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol?
The InChIKey is RAANHXYPLHQWNC-VWMHFEHESA-N. The full InChI is InChI=1S/C21H15F2NO.C4H10O3/c22-15-7-10-20(19(23)12-15)24-16-8-9-18-14(11-16)6-5-13-3-1-2-4-17(13)21(18)25;1-7-3-4(6)2-5/h1-4,7-12,24H,5-6H2;4-6H,2-3H2,1H3/t;4-/m.0/s1.
What are the key properties of 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol?
6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol has a molecular weight of 441.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoroanilino)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one;(2S)-3-methoxypropane-1,2-diol is sourced from PubChem (CID 160566872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).