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

C25H19BrN4O2 — CID 136688913

About (9R,11S)-11-(4-bromophenyl)-9-(2-methoxyphenyl)-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)-11-(4-bromophenyl)-9-(2-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 136688913) has the molecular formula C25H19BrN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is (9R,11S)-11-(4-bromophenyl)-9-(2-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: (9R,11S)-11-(4-bromophenyl)-9-(2-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: 136688913
• Molecular Formula: C25H19BrN4O2
• Molecular Weight: 487.36 g/mol
• Exact Mass: 486.07
• IUPAC Name: (9R,11S)-11-(4-bromophenyl)-9-(2-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: COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2
• InChI: InChI=1S/C25H19BrN4O2/c1-31-19-8-4-3-7-18(19)24-21-22(17-6-2-5-9-20(17)32-24)29-25-27-14-28-30(25)23(21)15-10-12-16(26)13-11-15/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m0/s1
• InChIKey: KGSBSEOZVAQGOR-ZEQRLZLVSA-N
• XLogP: 5.61
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.36
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(4-bromophenyl)-9-(2-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 (9R,11S)-11-(4-bromophenyl)-9-(2-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 136688913) is (9R,11S)-11-(4-bromophenyl)-9-(2-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 (9R,11S)-11-(4-bromophenyl)-9-(2-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 (9R,11S)-11-(4-bromophenyl)-9-(2-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 COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2.

What is the InChIKey of (9R,11S)-11-(4-bromophenyl)-9-(2-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 KGSBSEOZVAQGOR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H19BrN4O2/c1-31-19-8-4-3-7-18(19)24-21-22(17-6-2-5-9-20(17)32-24)29-25-27-14-28-30(25)23(21)15-10-12-16(26)13-11-15/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m0/s1.

What are the key properties of (9R,11S)-11-(4-bromophenyl)-9-(2-methoxyphenyl)-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)-11-(4-bromophenyl)-9-(2-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 487.36 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-11-(4-bromophenyl)-9-(2-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 136688913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).