(9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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

C26H20Cl2N4O2 — CID 137077668

About (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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 137077668) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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: 137077668
• Molecular Formula: C26H20Cl2N4O2
• Molecular Weight: 491.38 g/mol
• Exact Mass: 490.10
• IUPAC Name: (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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: COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccc(C)cc2)n2ncnc2N1
• InChI: InChI=1S/C26H20Cl2N4O2/c1-14-3-5-15(6-4-14)24-22-23(31-26-29-13-30-32(24)26)19-12-17(33-2)8-10-21(19)34-25(22)18-9-7-16(27)11-20(18)28/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1
• InChIKey: QXYDSUPPXAUAAY-RPBOFIJWSA-N
• XLogP: 6.46
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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 137077668) is (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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 COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccc(C)cc2)n2ncnc2N1.

What is the InChIKey of (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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 QXYDSUPPXAUAAY-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c1-14-3-5-15(6-4-14)24-22-23(31-26-29-13-30-32(24)26)19-12-17(33-2)8-10-21(19)34-25(22)18-9-7-16(27)11-20(18)28/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1.

What are the key properties of (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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-(2,4-dichlorophenyl)-4-methoxy-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 491.38 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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 137077668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).