4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C25H18ClFN4O — CID 3851297

About 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3851297) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 3851297
• Molecular Formula: C25H18ClFN4O
• Molecular Weight: 444.90 g/mol
• Exact Mass: 444.12
• IUPAC Name: 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Cc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccccc2F)n2ncnc2N3)cc1
• InChI: InChI=1S/C25H18ClFN4O/c1-14-6-8-15(9-7-14)24-21-22(18-12-16(26)10-11-20(18)32-24)30-25-28-13-29-31(25)23(21)17-4-2-3-5-19(17)27/h2-13,23-24H,1H3,(H,28,29,30)
• InChIKey: ONCNOMCVRTYXEL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.90
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3851297) is 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccccc2F)n2ncnc2N3)cc1.

What is the InChIKey of 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is ONCNOMCVRTYXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c1-14-6-8-15(9-7-14)24-21-22(18-12-16(26)10-11-20(18)32-24)30-25-28-13-29-31(25)23(21)17-4-2-3-5-19(17)27/h2-13,23-24H,1H3,(H,28,29,30).

What are the key properties of 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 444.90 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-11-(2-fluorophenyl)-9-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3851297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).