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

C27H30F2N8O3 — CID 90030881

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 90030881) has the molecular formula C27H30F2N8O3 and a molecular weight of 552.59 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 90030881
• Molecular Formula: C27H30F2N8O3
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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(CN5CCN(C)CC5)cc4c3N(c3cnn(C)c3)C2=O)c1F
• InChI: InChI=1S/C27H30F2N8O3/c1-33-5-7-35(8-6-33)14-17-9-19-24-16(11-30-26(19)32-17)13-36(27(38)37(24)18-12-31-34(2)15-18)25-22(28)20(39-3)10-21(40-4)23(25)29/h9-12,15H,5-8,13-14H2,1-4H3,(H,30,32)
• InChIKey: BZDZAXAQWJPWKT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 90030881) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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(CN5CCN(C)CC5)cc4c3N(c3cnn(C)c3)C2=O)c1F.

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

The InChIKey is BZDZAXAQWJPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O3/c1-33-5-7-35(8-6-33)14-17-9-19-24-16(11-30-26(19)32-17)13-36(27(38)37(24)18-12-31-34(2)15-18)25-22(28)20(39-3)10-21(40-4)23(25)29/h9-12,15H,5-8,13-14H2,1-4H3,(H,30,32).

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-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)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 552.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-13-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 90030881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).