(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C25H18Br2N4O2 — CID 136904737

About (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 136904737) has the molecular formula C25H18Br2N4O2 and a molecular weight of 566.25 g/mol. Its IUPAC name is (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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: (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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: 136904737
• Molecular Formula: C25H18Br2N4O2
• Molecular Weight: 566.25 g/mol
• Exact Mass: 563.98
• IUPAC Name: (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1Br
• InChI: InChI=1S/C25H18Br2N4O2/c1-32-20-10-9-14(12-18(20)27)23-21-22(30-25-28-13-29-31(23)25)17-7-2-3-8-19(17)33-24(21)15-5-4-6-16(26)11-15/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24-/m0/s1
• InChIKey: LUVJJULHDGCKSF-ZEQRLZLVSA-N
• XLogP: 6.37
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.25
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136904737) is (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1Br.

What is the InChIKey of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 LUVJJULHDGCKSF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H18Br2N4O2/c1-32-20-10-9-14(12-18(20)27)23-21-22(30-25-28-13-29-31(23)25)17-7-2-3-8-19(17)33-24(21)15-5-4-6-16(26)11-15/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24-/m0/s1.

What are the key properties of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 566.25 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-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 136904737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).