ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate

C38H40ClF5N4O3 — CID 142591138

About ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (PubChem CID 142591138) has the molecular formula C38H40ClF5N4O3 and a molecular weight of 731.21 g/mol. Its IUPAC name is ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
• PubChem CID: 142591138
• Molecular Formula: C38H40ClF5N4O3
• Molecular Weight: 731.21 g/mol
• Exact Mass: 730.27
• IUPAC Name: ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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)c3c2n1CCN(CC(F)(F)C(F)F)CCCc1nn(C)c(CC)c1-3
• InChI: InChI=1S/C38H40ClF5N4O3/c1-4-30-33-29(45-46(30)3)11-7-17-47(22-38(43,44)37(41)42)18-19-48-34-27(15-16-28(39)32(33)34)26(35(48)36(49)50-5-2)10-8-20-51-31-12-6-9-23-21-24(40)13-14-25(23)31/h6,9,12-16,21,37H,4-5,7-8,10-11,17-20,22H2,1-3H3
• InChIKey: QZKGANBBYYXQAB-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 61.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.21
LogP ≤ 5	8.89
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'}, {'alert_name': 'Perfluorinated_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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate (CID 142591138) is ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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)c3c2n1CCN(CC(F)(F)C(F)F)CCCc1nn(C)c(CC)c1-3.

What is the InChIKey of ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate?

The InChIKey is QZKGANBBYYXQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF5N4O3/c1-4-30-33-29(45-46(30)3)11-7-17-47(22-38(43,44)37(41)42)18-19-48-34-27(15-16-28(39)32(33)34)26(35(48)36(49)50-5-2)10-8-20-51-31-12-6-9-23-21-24(40)13-14-25(23)31/h6,9,12-16,21,37H,4-5,7-8,10-11,17-20,22H2,1-3H3.

What are the key properties of ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 731.21 g/mol, XLogP of 8.89, 11 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-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 142591138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).