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

C26H20BrFN4O3 — CID 1109798

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

(9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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 1109798) has the molecular formula C26H20BrFN4O3 and a molecular weight of 535.37 g/mol. Its IUPAC name is (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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: 1109798
• Molecular Formula: C26H20BrFN4O3
• Molecular Weight: 535.37 g/mol
• Exact Mass: 534.07
• IUPAC Name: (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3)cc1OC
• InChI: InChI=1S/C26H20BrFN4O3/c1-33-20-9-5-15(11-21(20)34-2)25-22-23(18-12-17(28)8-10-19(18)35-25)31-26-29-13-30-32(26)24(22)14-3-6-16(27)7-4-14/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1
• InChIKey: REPAZZYXIYCMCL-RPBOFIJWSA-N
• XLogP: 5.76
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.37
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 1109798) is (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3)cc1OC.

What is the InChIKey of (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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 REPAZZYXIYCMCL-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H20BrFN4O3/c1-33-20-9-5-15(11-21(20)34-2)25-22-23(18-12-17(28)8-10-19(18)35-25)31-26-29-13-30-32(26)24(22)14-3-6-16(27)7-4-14/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1.

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

(9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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 535.37 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-11-(4-bromophenyl)-9-(3,4-dimethoxyphenyl)-4-fluoro-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 1109798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).