(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H20ClFN4O3 — CID 136752562

About (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 136752562) has the molecular formula C26H20ClFN4O3 and a molecular weight of 490.92 g/mol. Its IUPAC name is (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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: (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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: 136752562
• Molecular Formula: C26H20ClFN4O3
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.12
• IUPAC Name: (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c1
• InChI: InChI=1S/C26H20ClFN4O3/c1-33-17-8-10-20(34-2)19(12-17)25-22-23(18-11-15(27)5-9-21(18)35-25)31-26-29-13-30-32(26)24(22)14-3-6-16(28)7-4-14/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25-/m0/s1
• InChIKey: VEXVRBYXMBSEMZ-DQEYMECFSA-N
• XLogP: 5.65
• 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	490.92
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136752562) is (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(F)cc2)n2ncnc2N3)c1.

What is the InChIKey of (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 VEXVRBYXMBSEMZ-DQEYMECFSA-N. The full InChI is InChI=1S/C26H20ClFN4O3/c1-33-17-8-10-20(34-2)19(12-17)25-22-23(18-11-15(27)5-9-21(18)35-25)31-26-29-13-30-32(26)24(22)14-3-6-16(28)7-4-14/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25-/m0/s1.

What are the key properties of (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 490.92 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-11-(4-fluorophenyl)-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 136752562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).