8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C₂₇H₃₀F₂N₄ — CID 123558945

About 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123558945) has the molecular formula C₂₇H₃₀F₂N₄ and a molecular weight of 448.56 g/mol. Its IUPAC name is 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

• Compound Name: 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
• PubChem CID: 123558945
• Molecular Formula: C₂₇H₃₀F₂N₄
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
• SMILES: CCCC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)CC
• InChI: InChI=1S/C27H30F2N4/c1-5-14-27(7-3)21-17-19(29)10-13-22(21)33-24-23(30-15-16-31-24)32(25(33)26(27,4)6-2)20-11-8-18(28)9-12-20/h8-13,15-17,25H,5-7,14H2,1-4H3
• InChIKey: DCQXUSFGHVQUDM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?

The IUPAC name of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123558945) is 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

What is the SMILES notation for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?

The canonical SMILES for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCCC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)CC.

What is the InChIKey of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?

The InChIKey is DCQXUSFGHVQUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4/c1-5-14-27(7-3)21-17-19(29)10-13-22(21)33-24-23(30-15-16-31-24)32(25(33)26(27,4)6-2)20-11-8-18(28)9-12-20/h8-13,15-17,25H,5-7,14H2,1-4H3.

What are the key properties of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?

8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 448.56 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123558945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123558945 — identifiers, structure, computed properties (public domain)

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