3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C34H36F2N4O3 — CID 155123796

About 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 155123796) has the molecular formula C34H36F2N4O3 and a molecular weight of 586.68 g/mol. Its IUPAC name is 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 155123796
• Molecular Formula: C34H36F2N4O3
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: CCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
• InChI: InChI=1S/C34H36F2N4O3/c1-4-28-31-27(37-39(28)3)20-38(2)16-5-6-17-40-32-25(14-15-26(36)30(31)32)24(33(40)34(41)42)10-8-18-43-29-11-7-9-21-19-22(35)12-13-23(21)29/h7,9,11-15,19H,4-6,8,10,16-18,20H2,1-3H3,(H,41,42)
• InChIKey: JPDSAHHFOVQCCX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The IUPAC name of 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 155123796) is 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

What is the SMILES notation for 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The canonical SMILES for 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is CCc1c2c(nn1C)CN(C)CCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31.

What is the InChIKey of 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

The InChIKey is JPDSAHHFOVQCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N4O3/c1-4-28-31-27(37-39(28)3)20-38(2)16-5-6-17-40-32-25(14-15-26(36)30(31)32)24(33(40)34(41)42)10-8-18-43-29-11-7-9-21-19-22(35)12-13-23(21)29/h7,9,11-15,19H,4-6,8,10,16-18,20H2,1-3H3,(H,41,42).

What are the key properties of 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?

3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 586.68 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 155123796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).