4-chloro-9-(3,4-dimethoxyphenyl)-11-(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

C27H23ClN4O3 — CID 3248876

About 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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 3248876) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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: 3248876
• Molecular Formula: C27H23ClN4O3
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.15
• IUPAC Name: 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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: COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(C)cc2)n2ncnc2N3)cc1OC
• InChI: InChI=1S/C27H23ClN4O3/c1-15-4-6-16(7-5-15)25-23-24(31-27-29-14-30-32(25)27)19-13-18(28)9-11-20(19)35-26(23)17-8-10-21(33-2)22(12-17)34-3/h4-14,25-26H,1-3H3,(H,29,30,31)
• InChIKey: OJPCBUHGLUNVTM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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 3248876) is 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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 COc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccc(C)cc2)n2ncnc2N3)cc1OC.

What is the InChIKey of 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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 OJPCBUHGLUNVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-15-4-6-16(7-5-15)25-23-24(31-27-29-14-30-32(25)27)19-13-18(28)9-11-20(19)35-26(23)17-8-10-21(33-2)22(12-17)34-3/h4-14,25-26H,1-3H3,(H,29,30,31).

What are the key properties of 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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-9-(3,4-dimethoxyphenyl)-11-(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 486.96 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-9-(3,4-dimethoxyphenyl)-11-(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 3248876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).