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

C21H16F2N6O3 — CID 72947586

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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(c3cccnc3)C2=O)c1F
InChIInChI=1S/C21H16F2N6O3/c1-31-14-6-15(32-2)17(23)19(16(14)22)28-10-11-7-25-20-13(9-26-27-20)18(11)29(21(28)30)12-4-3-5-24-8-12/h3-9H,10H2,1-2H3,(H,25,26,27)
InChIKeyIDMOOLLHMKDABO-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.93
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947586) has the molecular formula C21H16F2N6O3 and a molecular weight of 438.39 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947586
Molecular FormulaC21H16F2N6O3
Molecular Weight438.39 g/mol
Exact Mass438.13
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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(c3cccnc3)C2=O)c1F
InChIInChI=1S/C21H16F2N6O3/c1-31-14-6-15(32-2)17(23)19(16(14)22)28-10-11-7-25-20-13(9-26-27-20)18(11)29(21(28)30)12-4-3-5-24-8-12/h3-9H,10H2,1-2H3,(H,25,26,27)
InChIKeyIDMOOLLHMKDABO-UHFFFAOYSA-N
XLogP3.93
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947586) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(c3cccnc3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is IDMOOLLHMKDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O3/c1-31-14-6-15(32-2)17(23)19(16(14)22)28-10-11-7-25-20-13(9-26-27-20)18(11)29(21(28)30)12-4-3-5-24-8-12/h3-9H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-pyridin-3-yl-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-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 438.39 g/mol, XLogP of 3.93, 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-pyridin-3-yl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72947586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).