ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate

C42H48ClFN4O5 — CID 142591968

About ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate

ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate (PubChem CID 142591968) has the molecular formula C42H48ClFN4O5 and a molecular weight of 743.32 g/mol. Its IUPAC name is ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
• PubChem CID: 142591968
• Molecular Formula: C42H48ClFN4O5
• Molecular Weight: 743.32 g/mol
• Exact Mass: 742.33
• IUPAC Name: ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1C/C=C\COC(CCCN1CCOCC1)c1nn(C)c(CC)c1-3
• InChI: InChI=1S/C42H48ClFN4O5/c1-4-34-38-37-33(43)18-17-32-31(12-10-24-52-35-13-8-11-28-27-29(44)15-16-30(28)35)41(42(49)51-5-2)48(40(32)37)20-6-7-23-53-36(39(38)45-46(34)3)14-9-19-47-21-25-50-26-22-47/h6-8,11,13,15-18,27,36H,4-5,9-10,12,14,19-26H2,1-3H3/b7-6-
• InChIKey: ZBZALCJDBPYPAF-SREVYHEPSA-N
• XLogP: 8.48
• TPSA: 79.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.32
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The IUPAC name of ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate (CID 142591968) is ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate.

What is the SMILES notation for ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The canonical SMILES for ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1C/C=C\COC(CCCN1CCOCC1)c1nn(C)c(CC)c1-3.

What is the InChIKey of ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

The InChIKey is ZBZALCJDBPYPAF-SREVYHEPSA-N. The full InChI is InChI=1S/C42H48ClFN4O5/c1-4-34-38-37-33(43)18-17-32-31(12-10-24-52-35-13-8-11-28-27-29(44)15-16-30(28)35)41(42(49)51-5-2)48(40(32)37)20-6-7-23-53-36(39(38)45-46(34)3)14-9-19-47-21-25-50-26-22-47/h6-8,11,13,15-18,27,36H,4-5,9-10,12,14,19-26H2,1-3H3/b7-6-.

What are the key properties of ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate?

ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate has a molecular weight of 743.32 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate is sourced from PubChem (CID 142591968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).