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

C25H18BrClN4O2 — CID 136815662

About (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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 136815662) has the molecular formula C25H18BrClN4O2 and a molecular weight of 521.80 g/mol. Its IUPAC name is (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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: 136815662
• Molecular Formula: C25H18BrClN4O2
• Molecular Weight: 521.80 g/mol
• Exact Mass: 520.03
• IUPAC Name: (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1Br
• InChI: InChI=1S/C25H18BrClN4O2/c1-32-20-11-8-15(12-18(20)26)23-21-22(30-25-28-13-29-31(23)25)17-4-2-3-5-19(17)33-24(21)14-6-9-16(27)10-7-14/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m1/s1
• InChIKey: FMSNJLZTISVOQL-RPWUZVMVSA-N
• XLogP: 6.26
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136815662) is (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1Br.

What is the InChIKey of (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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 FMSNJLZTISVOQL-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H18BrClN4O2/c1-32-20-11-8-15(12-18(20)26)23-21-22(30-25-28-13-29-31(23)25)17-4-2-3-5-19(17)33-24(21)14-6-9-16(27)10-7-14/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m1/s1.

What are the key properties of (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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 521.80 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-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 136815662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).