7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C₄₀H₃₀N₈O₃ — CID 137317761

About 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 137317761) has the molecular formula C₄₀H₃₀N₈O₃ and a molecular weight of 670.73 g/mol. Its IUPAC name is 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

• Compound Name: 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
• PubChem CID: 137317761
• Molecular Formula: C₄₀H₃₀N₈O₃
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.24
• IUPAC Name: 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
• SMILES: Cc1cnc(C2c3n[nH]c(=O)c4cc(-c5cccc(C6Nc7cccc8c(=O)[nH]nc(c78)C6c6ccoc6)c5)cc(c34)NC2c2ccccc2)[nH]1
• InChI: InChI=1S/C40H30N8O3/c1-20-18-41-38(42-20)33-34(21-7-3-2-4-8-21)44-29-17-25(16-27-32(29)37(33)46-48-40(27)50)22-9-5-10-23(15-22)35-30(24-13-14-51-19-24)36-31-26(39(49)47-45-36)11-6-12-28(31)43-35/h2-19,30,33-35,43-44H,1H3,(H,41,42)(H,47,49)(H,48,50)
• InChIKey: IOGIQAGHBBABDF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 157.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The IUPAC name of 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 137317761) is 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

What is the SMILES notation for 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The canonical SMILES for 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is Cc1cnc(C2c3n[nH]c(=O)c4cc(-c5cccc(C6Nc7cccc8c(=O)[nH]nc(c78)C6c6ccoc6)c5)cc(c34)NC2c2ccccc2)[nH]1.

What is the InChIKey of 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

The InChIKey is IOGIQAGHBBABDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N8O3/c1-20-18-41-38(42-20)33-34(21-7-3-2-4-8-21)44-29-17-25(16-27-32(29)37(33)46-48-40(27)50)22-9-5-10-23(15-22)35-30(24-13-14-51-19-24)36-31-26(39(49)47-45-36)11-6-12-28(31)43-35/h2-19,30,33-35,43-44H,1H3,(H,41,42)(H,47,49)(H,48,50).

What are the key properties of 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?

7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 670.73 g/mol, XLogP of 7.05, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[12-(furan-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]-12-(5-methyl-1H-imidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 137317761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137317761 — identifiers, structure, computed properties (public domain)

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