8,29-difluoro-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

C24H19F2N3O8 — CID 10098006

About 8,29-difluoro-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

8,29-difluoro-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 10098006) has the molecular formula C24H19F2N3O8 and a molecular weight of 515.43 g/mol. Its IUPAC name is 8,29-difluoro-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: 8,29-difluoro-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: 10098006
• Molecular Formula: C24H19F2N3O8
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.11
• IUPAC Name: 8,29-difluoro-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)cc2OCCOc2cc(F)ccc2N1
• InChI: InChI=1S/C24H19F2N3O8/c25-14-1-4-17-20(9-14)34-7-8-35-21-10-15(26)2-5-18(21)28-24(31)13-37-22-11-16(29(32)33)3-6-19(22)36-12-23(30)27-17/h1-6,9-11H,7-8,12-13H2,(H,27,30)(H,28,31)
• InChIKey: YKOZCDHTIMRJJW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	3.68
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 8,29-difluoro-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 8,29-difluoro-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 10098006) is 8,29-difluoro-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 8,29-difluoro-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 8,29-difluoro-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)cc2OCCOc2cc(F)ccc2N1.

What is the InChIKey of 8,29-difluoro-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 YKOZCDHTIMRJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O8/c25-14-1-4-17-20(9-14)34-7-8-35-21-10-15(26)2-5-18(21)28-24(31)13-37-22-11-16(29(32)33)3-6-19(22)36-12-23(30)27-17/h1-6,9-11H,7-8,12-13H2,(H,27,30)(H,28,31).

What are the key properties of 8,29-difluoro-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?

8,29-difluoro-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 515.43 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,29-difluoro-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 10098006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).