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

C25H19ClN4O — CID 136911927

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

(9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 136911927) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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: (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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: 136911927
• Molecular Formula: C25H19ClN4O
• Molecular Weight: 426.91 g/mol
• Exact Mass: 426.12
• IUPAC Name: (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Cc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H19ClN4O/c1-15-9-11-16(12-10-15)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)31-24(21)17-5-4-6-18(26)13-17/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m1/s1
• InChIKey: GFGLNWAAFCFTFI-DNQXCXABSA-N
• XLogP: 5.80
• 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	426.91
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136911927) is (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1.

What is the InChIKey of (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 GFGLNWAAFCFTFI-DNQXCXABSA-N. The full InChI is InChI=1S/C25H19ClN4O/c1-15-9-11-16(12-10-15)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)31-24(21)17-5-4-6-18(26)13-17/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m1/s1.

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

(9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 426.91 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-9-(3-chlorophenyl)-11-(4-methylphenyl)-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 136911927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).