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

C25H19N5O3 — CID 136667598

About (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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 136667598) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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: 136667598
• Molecular Formula: C25H19N5O3
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.15
• IUPAC Name: (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H19N5O3/c1-15-9-11-16(12-10-15)23-21-22(28-25-26-14-27-29(23)25)19-7-2-3-8-20(19)33-24(21)17-5-4-6-18(13-17)30(31)32/h2-14,23-24H,1H3,(H,26,27,28)/t23-,24-/m0/s1
• InChIKey: YPBBPGWKPLATIX-ZEQRLZLVSA-N
• XLogP: 5.05
• TPSA: 95.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136667598) is (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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([N+](=O)[O-])c2)cc1.

What is the InChIKey of (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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 YPBBPGWKPLATIX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-15-9-11-16(12-10-15)23-21-22(28-25-26-14-27-29(23)25)19-7-2-3-8-20(19)33-24(21)17-5-4-6-18(13-17)30(31)32/h2-14,23-24H,1H3,(H,26,27,28)/t23-,24-/m0/s1.

What are the key properties of (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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 437.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(4-methylphenyl)-9-(3-nitrophenyl)-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 136667598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).