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

C26H21BrN4O3 — CID 136723035

About (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-methoxyphenyl)-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-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 136723035) has the molecular formula C26H21BrN4O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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: (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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: 136723035
• Molecular Formula: C26H21BrN4O3
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.08
• IUPAC Name: (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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: COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(Br)c2)n2ncnc2N3)c1
• InChI: InChI=1S/C26H21BrN4O3/c1-32-17-7-5-6-16(12-17)25-22-23(18-8-3-4-9-20(18)34-25)30-26-28-14-29-31(26)24(22)15-10-11-21(33-2)19(27)13-15/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25-/m0/s1
• InChIKey: PLQWLBJEVQMNFS-DQEYMECFSA-N
• XLogP: 5.62
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 136723035) is (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(Br)c2)n2ncnc2N3)c1.

What is the InChIKey of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 PLQWLBJEVQMNFS-DQEYMECFSA-N. The full InChI is InChI=1S/C26H21BrN4O3/c1-32-17-7-5-6-16(12-17)25-22-23(18-8-3-4-9-20(18)34-25)30-26-28-14-29-31(26)24(22)15-10-11-21(33-2)19(27)13-15/h3-14,24-25H,1-2H3,(H,28,29,30)/t24-,25-/m0/s1.

What are the key properties of (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-methoxyphenyl)-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-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 517.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 136723035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).