(9S,11S)-9-(3-bromophenyl)-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

C24H16BrFN4O — CID 136865833

About (9S,11S)-9-(3-bromophenyl)-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

(9S,11S)-9-(3-bromophenyl)-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 136865833) has the molecular formula C24H16BrFN4O and a molecular weight of 475.32 g/mol. Its IUPAC name is (9S,11S)-9-(3-bromophenyl)-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: (9S,11S)-9-(3-bromophenyl)-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: 136865833
• Molecular Formula: C24H16BrFN4O
• Molecular Weight: 475.32 g/mol
• Exact Mass: 474.05
• IUPAC Name: (9S,11S)-9-(3-bromophenyl)-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: Fc1ccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1
• InChI: InChI=1S/C24H16BrFN4O/c25-16-5-3-4-15(12-16)23-20-21(18-6-1-2-7-19(18)31-23)29-24-27-13-28-30(24)22(20)14-8-10-17(26)11-9-14/h1-13,22-23H,(H,27,28,29)/t22-,23-/m0/s1
• InChIKey: CPLSLZTVOXQSOP-GOTSBHOMSA-N
• XLogP: 5.74
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.32
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(3-bromophenyl)-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 (9S,11S)-9-(3-bromophenyl)-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 136865833) is (9S,11S)-9-(3-bromophenyl)-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 (9S,11S)-9-(3-bromophenyl)-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 (9S,11S)-9-(3-bromophenyl)-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 Fc1ccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1.

What is the InChIKey of (9S,11S)-9-(3-bromophenyl)-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 CPLSLZTVOXQSOP-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H16BrFN4O/c25-16-5-3-4-15(12-16)23-20-21(18-6-1-2-7-19(18)31-23)29-24-27-13-28-30(24)22(20)14-8-10-17(26)11-9-14/h1-13,22-23H,(H,27,28,29)/t22-,23-/m0/s1.

What are the key properties of (9S,11S)-9-(3-bromophenyl)-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?

(9S,11S)-9-(3-bromophenyl)-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 475.32 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-9-(3-bromophenyl)-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 136865833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).