19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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

C40H46ClFN4O6S — CID 142591656

About 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 142591656) has the molecular formula C40H46ClFN4O6S and a molecular weight of 765.35 g/mol. Its IUPAC name is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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: 142591656
• Molecular Formula: C40H46ClFN4O6S
• Molecular Weight: 765.35 g/mol
• Exact Mass: 764.28
• IUPAC Name: 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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: CCc1c2c(nn1C)C(CCC1CCOCC1)N(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
• InChI: InChI=1S/C40H46ClFN4O6S/c1-4-32-36-35-31(41)15-14-30-29(9-6-20-52-34-10-5-8-26-24-27(42)12-13-28(26)34)39(40(47)48)46(38(30)35)19-7-23-53(49,50)45(3)33(37(36)43-44(32)2)16-11-25-17-21-51-22-18-25/h5,8,10,12-15,24-25,33H,4,6-7,9,11,16-23H2,1-3H3,(H,47,48)
• InChIKey: LAWVJPDUZILMPR-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 115.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.35
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 142591656) is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 CCc1c2c(nn1C)C(CCC1CCOCC1)N(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.

What is the InChIKey of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 LAWVJPDUZILMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClFN4O6S/c1-4-32-36-35-31(41)15-14-30-29(9-6-20-52-34-10-5-8-26-24-27(42)12-13-28(26)34)39(40(47)48)46(38(30)35)19-7-23-53(49,50)45(3)33(37(36)43-44(32)2)16-11-25-17-21-51-22-18-25/h5,8,10,12-15,24-25,33H,4,6-7,9,11,16-23H2,1-3H3,(H,47,48).

What are the key properties of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 765.35 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-[2-(oxan-4-yl)ethyl]-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 142591656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).