11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C21H15F3N6O3 — CID 72945247

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3ncccc3F)C2=O)c1F
InChIInChI=1S/C21H15F3N6O3/c1-32-13-6-14(33-2)16(24)18(15(13)23)29-9-10-7-26-19-11(8-27-28-19)17(10)30(21(29)31)20-12(22)4-3-5-25-20/h3-8H,9H2,1-2H3,(H,26,27,28)
InChIKeyOAHDEPRPJHWDIA-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.07
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72945247) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72945247
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3ncccc3F)C2=O)c1F
InChIInChI=1S/C21H15F3N6O3/c1-32-13-6-14(33-2)16(24)18(15(13)23)29-9-10-7-26-19-11(8-27-28-19)17(10)30(21(29)31)20-12(22)4-3-5-25-20/h3-8H,9H2,1-2H3,(H,26,27,28)
InChIKeyOAHDEPRPJHWDIA-UHFFFAOYSA-N
XLogP4.07
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one 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 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72945247) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(c3ncccc3F)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is OAHDEPRPJHWDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c1-32-13-6-14(33-2)16(24)18(15(13)23)29-9-10-7-26-19-11(8-27-28-19)17(10)30(21(29)31)20-12(22)4-3-5-25-20/h3-8H,9H2,1-2H3,(H,26,27,28).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 456.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(3-fluoro-2-pyridinyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72945247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).