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

C25H21F2N5O3 — CID 86705704

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705704) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

• Compound Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 86705704
• Molecular Formula: C25H21F2N5O3
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.16
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(/C=C/c5ccccn5)cc4c3N(C)C2=O)c1F
• InChI: InChI=1S/C25H21F2N5O3/c1-31-22-14(12-29-24-17(22)10-16(30-24)8-7-15-6-4-5-9-28-15)13-32(25(31)33)23-20(26)18(34-2)11-19(35-3)21(23)27/h4-12H,13H2,1-3H3,(H,29,30)/b8-7+
• InChIKey: VFLFGWVGXOCEDG-BQYQJAHWSA-N
• XLogP: 5.00
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[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-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705704) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[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-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[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-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(/C=C/c5ccccn5)cc4c3N(C)C2=O)c1F.

What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

The InChIKey is VFLFGWVGXOCEDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-31-22-14(12-29-24-17(22)10-16(30-24)8-7-15-6-4-5-9-28-15)13-32(25(31)33)23-20(26)18(34-2)11-19(35-3)21(23)27/h4-12H,13H2,1-3H3,(H,29,30)/b8-7+.

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 477.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-[(E)-2-pyridin-2-ylethenyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).