3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid

C48H44F2N4O7 — CID 157095703

About 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid

3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid (PubChem CID 157095703) has the molecular formula C48H44F2N4O7 and a molecular weight of 826.90 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid
• PubChem CID: 157095703
• Molecular Formula: C48H44F2N4O7
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.32
• IUPAC Name: 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)-c1ccc([N+](=O)[O-])cc1CCC2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)-c1ccccc1CCC2.O=[N+]([O-])O
• InChI: InChI=1S/C24H21FN2O3.C24H22FNO.HNO3/c1-14(2)24-20(13-28)22(15-6-8-17(25)9-7-15)23-19-11-10-18(27(29)30)12-16(19)4-3-5-21(23)26-24;1-15(2)24-20(14-27)22(17-10-12-18(25)13-11-17)23-19-8-4-3-6-16(19)7-5-9-21(23)26-24;2-1(3)4/h6-14H,3-5H2,1-2H3;3-4,6,8,10-15H,5,7,9H2,1-2H3;(H,2,3,4)
• InChIKey: WMWGNLHJKJTRPL-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 166.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.90
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid?

The IUPAC name of 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid (CID 157095703) is 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid.

What is the SMILES notation for 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid?

The canonical SMILES for 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)-c1ccc([N+](=O)[O-])cc1CCC2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=O)-c1ccccc1CCC2.O=[N+]([O-])O.

What is the InChIKey of 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid?

The InChIKey is WMWGNLHJKJTRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3.C24H22FNO.HNO3/c1-14(2)24-20(13-28)22(15-6-8-17(25)9-7-15)23-19-11-10-18(27(29)30)12-16(19)4-3-5-21(23)26-24;1-15(2)24-20(14-27)22(17-10-12-18(25)13-11-17)23-19-8-4-3-6-16(19)7-5-9-21(23)26-24;2-1(3)4/h6-14H,3-5H2,1-2H3;3-4,6,8,10-15H,5,7,9H2,1-2H3;(H,2,3,4).

What are the key properties of 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid?

3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid has a molecular weight of 826.90 g/mol, XLogP of 11.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-13-nitro-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carbaldehyde;3-(4-fluorophenyl)-5-propan-2-yl-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carbaldehyde;nitric acid is sourced from PubChem (CID 157095703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).