19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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

C32H32F2N4O5S — CID 142591560

About 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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

19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 142591560) has the molecular formula C32H32F2N4O5S and a molecular weight of 622.69 g/mol. Its IUPAC name is 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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: 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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: 142591560
• Molecular Formula: C32H32F2N4O5S
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.21
• IUPAC Name: 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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: Cc1c2c(nn1C)CN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
• InChI: InChI=1S/C32H32F2N4O5S/c1-19-28-26(35-37(19)3)18-36(2)44(41,42)16-6-14-38-30-24(12-13-25(34)29(28)30)23(31(38)32(39)40)8-5-15-43-27-9-4-7-20-17-21(33)10-11-22(20)27/h4,7,9-13,17H,5-6,8,14-16,18H2,1-3H3,(H,39,40)
• InChIKey: SFAUIQOMBNEQSP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 142591560) is 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 Cc1c2c(nn1C)CN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31.

What is the InChIKey of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 SFAUIQOMBNEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O5S/c1-19-28-26(35-37(19)3)18-36(2)44(41,42)16-6-14-38-30-24(12-13-25(34)29(28)30)23(31(38)32(39)40)8-5-15-43-27-9-4-7-20-17-21(33)10-11-22(20)27/h4,7,9-13,17H,5-6,8,14-16,18H2,1-3H3,(H,39,40).

What are the key properties of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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?

19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 622.69 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-9,9-dioxo-9λ6-thia-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 142591560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).