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

C25H19ClN4O2 — CID 136667908

About (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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 136667908) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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: 136667908
• Molecular Formula: C25H19ClN4O2
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.12
• IUPAC Name: (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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]3c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H19ClN4O2/c1-31-18-11-9-15(10-12-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)16-5-4-6-17(26)13-16/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24+/m1/s1
• InChIKey: LMDQPAJOZJBVBM-RPWUZVMVSA-N
• XLogP: 5.50
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136667908) is (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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]3c2cccc(Cl)c2)cc1.

What is the InChIKey of (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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 LMDQPAJOZJBVBM-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-31-18-11-9-15(10-12-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)16-5-4-6-17(26)13-16/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24+/m1/s1.

What are the key properties of (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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 442.91 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-9-(3-chlorophenyl)-11-(4-methoxyphenyl)-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 136667908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).