dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate

C25H16F2N4O6 — CID 66506292

About dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate (PubChem CID 66506292) has the molecular formula C25H16F2N4O6 and a molecular weight of 506.42 g/mol. Its IUPAC name is dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate
• PubChem CID: 66506292
• Molecular Formula: C25H16F2N4O6
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.10
• IUPAC Name: dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)cc4F)c3C2=O)c1
• InChI: InChI=1S/C25H16F2N4O6/c1-11-19-20-16(10-28-21(19)31(29-11)18-5-4-14(26)9-17(18)27)22(32)30(23(20)33)15-7-12(24(34)36-2)6-13(8-15)25(35)37-3/h4-10H,1-3H3
• InChIKey: NQAHVYHUOKVHJK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate (CID 66506292) is dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(F)cc4F)c3C2=O)c1.

What is the InChIKey of dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate?

The InChIKey is NQAHVYHUOKVHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O6/c1-11-19-20-16(10-28-21(19)31(29-11)18-5-4-14(26)9-17(18)27)22(32)30(23(20)33)15-7-12(24(34)36-2)6-13(8-15)25(35)37-3/h4-10H,1-3H3.

What are the key properties of dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate has a molecular weight of 506.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[5-(2,4-difluorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 66506292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).