7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione

C24H17F4N3O8 — CID 10437573

About 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione

7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione (PubChem CID 10437573) has the molecular formula C24H17F4N3O8 and a molecular weight of 551.41 g/mol. Its IUPAC name is 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione.

Molecular Properties

• Compound Name: 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
• PubChem CID: 10437573
• Molecular Formula: C24H17F4N3O8
• Molecular Weight: 551.41 g/mol
• Exact Mass: 551.10
• IUPAC Name: 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
• SMILES: O=C1COc2ccc([N+](=O)[O-])cc2OCC(=O)Nc2ccc(F)c(F)c2OCCOc2c(ccc(F)c2F)N1
• InChI: InChI=1S/C24H17F4N3O8/c25-13-2-4-15-23(21(13)27)36-7-8-37-24-16(5-3-14(26)22(24)28)30-20(33)11-39-18-9-12(31(34)35)1-6-17(18)38-10-19(32)29-15/h1-6,9H,7-8,10-11H2,(H,29,32)(H,30,33)
• InChIKey: QXJJSHZRNLQBIL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione?

The IUPAC name of 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione (CID 10437573) is 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione.

What is the SMILES notation for 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione?

The canonical SMILES for 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione is O=C1COc2ccc([N+](=O)[O-])cc2OCC(=O)Nc2ccc(F)c(F)c2OCCOc2c(ccc(F)c2F)N1.

What is the InChIKey of 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione?

The InChIKey is QXJJSHZRNLQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O8/c25-13-2-4-15-23(21(13)27)36-7-8-37-24-16(5-3-14(26)22(24)28)30-20(33)11-39-18-9-12(31(34)35)1-6-17(18)38-10-19(32)29-15/h1-6,9H,7-8,10-11H2,(H,29,32)(H,30,33).

What are the key properties of 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione?

7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione has a molecular weight of 551.41 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione is sourced from PubChem (CID 10437573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).