14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene

C27H22FN3O4 — CID 2137209

About 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene

14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 2137209) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

• Compound Name: 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
• PubChem CID: 2137209
• Molecular Formula: C27H22FN3O4
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.16
• IUPAC Name: 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
• SMILES: COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1OC
• InChI: InChI=1S/C27H22FN3O4/c1-32-22-7-6-17(11-23(22)33-2)26-20-15-31(14-16-4-3-5-18(28)10-16)21-13-25-24(34-8-9-35-25)12-19(21)27(20)30-29-26/h3-7,10-13,15H,8-9,14H2,1-2H3
• InChIKey: XLDFOUZLSCKJEX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?

The IUPAC name of 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene (CID 2137209) is 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene.

What is the SMILES notation for 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?

The canonical SMILES for 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene is COc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1OC.

What is the InChIKey of 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?

The InChIKey is XLDFOUZLSCKJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-32-22-7-6-17(11-23(22)33-2)26-20-15-31(14-16-4-3-5-18(28)10-16)21-13-25-24(34-8-9-35-25)12-19(21)27(20)30-29-26/h3-7,10-13,15H,8-9,14H2,1-2H3.

What are the key properties of 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?

14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 471.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3,4-dimethoxyphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 2137209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).