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

C24H26F2N6O4 — CID 72946370

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72946370) has the molecular formula C24H26F2N6O4 and a molecular weight of 500.51 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 72946370
• Molecular Formula: C24H26F2N6O4
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1F
• InChI: InChI=1S/C24H26F2N6O4/c1-29-5-7-31(8-6-29)23(33)15-9-14-20-13(11-27-22(14)28-15)12-32(24(34)30(20)2)21-18(25)16(35-3)10-17(36-4)19(21)26/h9-11H,5-8,12H2,1-4H3,(H,27,28)
• InChIKey: XNSPFEJRLDJPIA-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 94.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72946370) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-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(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1F.

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

The InChIKey is XNSPFEJRLDJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4/c1-29-5-7-31(8-6-29)23(33)15-9-14-20-13(11-27-22(14)28-15)12-32(24(34)30(20)2)21-18(25)16(35-3)10-17(36-4)19(21)26/h9-11H,5-8,12H2,1-4H3,(H,27,28).

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 500.51 g/mol, XLogP of 2.82, 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-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72946370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).