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

C23H20F2N6O3 — CID 72945245

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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(CCc3cccnc3)C2=O)c1F
InChIInChI=1S/C23H20F2N6O3/c1-33-16-8-17(34-2)19(25)21(18(16)24)31-12-14-10-27-22-15(11-28-29-22)20(14)30(23(31)32)7-5-13-4-3-6-26-9-13/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,27,28,29)
InChIKeyUGUPJWFYJCPEMX-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.84
Rot. Bonds6

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72945245) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72945245
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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(CCc3cccnc3)C2=O)c1F
InChIInChI=1S/C23H20F2N6O3/c1-33-16-8-17(34-2)19(25)21(18(16)24)31-12-14-10-27-22-15(11-28-29-22)20(14)30(23(31)32)7-5-13-4-3-6-26-9-13/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,27,28,29)
InChIKeyUGUPJWFYJCPEMX-UHFFFAOYSA-N
XLogP3.84
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72945245) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-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(CCc3cccnc3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is UGUPJWFYJCPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c1-33-16-8-17(34-2)19(25)21(18(16)24)31-12-14-10-27-22-15(11-28-29-22)20(14)30(23(31)32)7-5-13-4-3-6-26-9-13/h3-4,6,8-11H,5,7,12H2,1-2H3,(H,27,28,29).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(2-pyridin-3-ylethyl)-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-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 466.45 g/mol, XLogP of 3.84, 6 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-(2-pyridin-3-ylethyl)-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72945245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).