(9S,11S)-9-(4-bromophenyl)-4-chloro-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

C24H15BrClFN4O — CID 136674253

About (9S,11S)-9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 136674253) has the molecular formula C24H15BrClFN4O and a molecular weight of 509.77 g/mol. Its IUPAC name is (9S,11S)-9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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: 136674253
• Molecular Formula: C24H15BrClFN4O
• Molecular Weight: 509.77 g/mol
• Exact Mass: 508.01
• IUPAC Name: (9S,11S)-9-(4-bromophenyl)-4-chloro-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)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H15BrClFN4O/c25-15-5-1-14(2-6-15)23-20-21(18-11-16(26)7-10-19(18)32-23)30-24-28-12-29-31(24)22(20)13-3-8-17(27)9-4-13/h1-12,22-23H,(H,28,29,30)/t22-,23-/m0/s1
• InChIKey: YAYLNHUQTQKKFJ-GOTSBHOMSA-N
• XLogP: 6.39
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.77
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 136674253) is (9S,11S)-9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1.

What is the InChIKey of (9S,11S)-9-(4-bromophenyl)-4-chloro-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 YAYLNHUQTQKKFJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H15BrClFN4O/c25-15-5-1-14(2-6-15)23-20-21(18-11-16(26)7-10-19(18)32-23)30-24-28-12-29-31(24)22(20)13-3-8-17(27)9-4-13/h1-12,22-23H,(H,28,29,30)/t22-,23-/m0/s1.

What are the key properties of (9S,11S)-9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 509.77 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-9-(4-bromophenyl)-4-chloro-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 136674253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).