(9S,11S)-9-(4-chlorophenyl)-11-(3-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 136667613

About (9S,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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 136667613) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is (9S,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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: 136667613
• Molecular Formula: C25H19ClN4O2
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.12
• IUPAC Name: (9S,11S)-9-(4-chlorophenyl)-11-(3-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: COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H19ClN4O2/c1-31-18-6-4-5-16(13-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)15-9-11-17(26)12-10-15/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m0/s1
• InChIKey: OCLBQSJMTUEIDD-ZEQRLZLVSA-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,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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 136667613) is (9S,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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 COc1cccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1.

What is the InChIKey of (9S,11S)-9-(4-chlorophenyl)-11-(3-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 OCLBQSJMTUEIDD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-31-18-6-4-5-16(13-18)23-21-22(29-25-27-14-28-30(23)25)19-7-2-3-8-20(19)32-24(21)15-9-11-17(26)12-10-15/h2-14,23-24H,1H3,(H,27,28,29)/t23-,24-/m0/s1.

What are the key properties of (9S,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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,11S)-9-(4-chlorophenyl)-11-(3-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 136667613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).