4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

C40H34F2N6O4 — CID 85137474

About 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione

4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (PubChem CID 85137474) has the molecular formula C40H34F2N6O4 and a molecular weight of 700.75 g/mol. Its IUPAC name is 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

Molecular Properties

• Compound Name: 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• PubChem CID: 85137474
• Molecular Formula: C40H34F2N6O4
• Molecular Weight: 700.75 g/mol
• Exact Mass: 700.26
• IUPAC Name: 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
• SMILES: O=C1NC(Cc2ccccc2)C(=O)N2C1CC1(C34CC5C(=O)NC(Cc6ccccc6)C(=O)N5C3Nc3ccc(F)cc34)c3cc(F)ccc3NC21
• InChI: InChI=1S/C40H34F2N6O4/c41-23-11-13-27-25(17-23)39(19-31-33(49)43-29(15-21-7-3-1-4-8-21)35(51)47(31)37(39)45-27)40-20-32-34(50)44-30(16-22-9-5-2-6-10-22)36(52)48(32)38(40)46-28-14-12-24(42)18-26(28)40/h1-14,17-18,29-32,37-38,45-46H,15-16,19-20H2,(H,43,49)(H,44,50)
• InChIKey: VFABKFCAGLDENT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The IUPAC name of 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione (CID 85137474) is 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione.

What is the SMILES notation for 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The canonical SMILES for 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is O=C1NC(Cc2ccccc2)C(=O)N2C1CC1(C34CC5C(=O)NC(Cc6ccccc6)C(=O)N5C3Nc3ccc(F)cc34)c3cc(F)ccc3NC21.

What is the InChIKey of 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

The InChIKey is VFABKFCAGLDENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2N6O4/c41-23-11-13-27-25(17-23)39(19-31-33(49)43-29(15-21-7-3-1-4-8-21)35(51)47(31)37(39)45-27)40-20-32-34(50)44-30(16-22-9-5-2-6-10-22)36(52)48(32)38(40)46-28-14-12-24(42)18-26(28)40/h1-14,17-18,29-32,37-38,45-46H,15-16,19-20H2,(H,43,49)(H,44,50).

What are the key properties of 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione?

4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione has a molecular weight of 700.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione is sourced from PubChem (CID 85137474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).