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

C24H16BrClN4O — CID 136674263

About (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-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 136674263) has the molecular formula C24H16BrClN4O and a molecular weight of 491.78 g/mol. Its IUPAC name is (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-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: 136674263
• Molecular Formula: C24H16BrClN4O
• Molecular Weight: 491.78 g/mol
• Exact Mass: 490.02
• IUPAC Name: (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)n2ncnc2N1
• InChI: InChI=1S/C24H16BrClN4O/c25-16-8-6-14(7-9-16)22-20-21(29-24-27-13-28-30(22)24)18-12-17(26)10-11-19(18)31-23(20)15-4-2-1-3-5-15/h1-13,22-23H,(H,27,28,29)/t22-,23-/m0/s1
• InChIKey: HJCNNKDNSZARKL-GOTSBHOMSA-N
• XLogP: 6.25
• 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	491.78
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136674263) is (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)n2ncnc2N1.

What is the InChIKey of (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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 HJCNNKDNSZARKL-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H16BrClN4O/c25-16-8-6-14(7-9-16)22-20-21(29-24-27-13-28-30(22)24)18-12-17(26)10-11-19(18)31-23(20)15-4-2-1-3-5-15/h1-13,22-23H,(H,27,28,29)/t22-,23-/m0/s1.

What are the key properties of (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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-(4-bromophenyl)-4-chloro-9-phenyl-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 491.78 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-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 136674263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).