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

C26H32F2N6O3 — CID 72945048

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72945048) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• PubChem CID: 72945048
• Molecular Formula: C26H32F2N6O3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
• SMILES: CCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4CC)CC1
• InChI: InChI=1S/C26H32F2N6O3/c1-5-31-7-9-32(10-8-31)15-17-11-18-23-16(13-29-25(18)30-17)14-34(26(35)33(23)6-2)24-21(27)19(36-3)12-20(37-4)22(24)28/h11-13H,5-10,14-15H2,1-4H3,(H,29,30)
• InChIKey: HJELNEFMOSOPSO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 77.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.96
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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72945048) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4CC)CC1.

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

The InChIKey is HJELNEFMOSOPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-5-31-7-9-32(10-8-31)15-17-11-18-23-16(13-29-25(18)30-17)14-34(26(35)33(23)6-2)24-21(27)19(36-3)12-20(37-4)22(24)28/h11-13H,5-10,14-15H2,1-4H3,(H,29,30).

What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 514.58 g/mol, XLogP of 3.96, 7 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-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72945048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).