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

C25H18ClFN4O2 — CID 3129502

About 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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 3129502) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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: 3129502
• Molecular Formula: C25H18ClFN4O2
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.11
• IUPAC Name: 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H18ClFN4O2/c1-32-18-9-4-14(5-10-18)23-21-22(30-25-28-13-29-31(23)25)19-12-16(26)6-11-20(19)33-24(21)15-2-7-17(27)8-3-15/h2-13,23-24H,1H3,(H,28,29,30)
• InChIKey: PUFVDCJAVAZKSL-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3129502) is 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2ccc(F)cc2)cc1.

What is the InChIKey of 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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 PUFVDCJAVAZKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c1-32-18-9-4-14(5-10-18)23-21-22(30-25-28-13-29-31(23)25)19-12-16(26)6-11-20(19)33-24(21)15-2-7-17(27)8-3-15/h2-13,23-24H,1H3,(H,28,29,30).

What are the key properties of 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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 460.90 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-9-(4-fluorophenyl)-11-(4-methoxyphenyl)-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 3129502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).