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

C41H41ClFN3O4 — CID 142591834

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

ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (PubChem CID 142591834) has the molecular formula C41H41ClFN3O4 and a molecular weight of 694.25 g/mol. Its IUPAC name is ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
• PubChem CID: 142591834
• Molecular Formula: C41H41ClFN3O4
• Molecular Weight: 694.25 g/mol
• Exact Mass: 693.28
• IUPAC Name: ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCOC(c1ccccc1)c1nn(C)c(CC)c1-3
• InChI: InChI=1S/C41H41ClFN3O4/c1-4-33-36-35-32(42)21-20-31-30(16-12-24-49-34-17-11-15-27-25-28(43)18-19-29(27)34)39(41(47)48-5-2)46(38(31)35)22-9-10-23-50-40(37(36)44-45(33)3)26-13-7-6-8-14-26/h6-8,11,13-15,17-21,25,40H,4-5,9-10,12,16,22-24H2,1-3H3
• InChIKey: BIJIFOJRGZOQSC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.25
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
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 ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?

The IUPAC name of ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (CID 142591834) is ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate.

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

The canonical SMILES for ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCOC(c1ccccc1)c1nn(C)c(CC)c1-3.

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

The InChIKey is BIJIFOJRGZOQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN3O4/c1-4-33-36-35-32(42)21-20-31-30(16-12-24-49-34-17-11-15-27-25-28(43)18-19-29(27)34)39(41(47)48-5-2)46(38(31)35)22-9-10-23-50-40(37(36)44-45(33)3)26-13-7-6-8-14-26/h6-8,11,13-15,17-21,25,40H,4-5,9-10,12,16,22-24H2,1-3H3.

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

ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 694.25 g/mol, XLogP of 9.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 142591834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).