N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine

C58H67FN8O6 — CID 143464125

About N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine

N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine (PubChem CID 143464125) has the molecular formula C58H67FN8O6 and a molecular weight of 991.22 g/mol. Its IUPAC name is N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine
• PubChem CID: 143464125
• Molecular Formula: C58H67FN8O6
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.52
• IUPAC Name: N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine
• SMILES: CCCCN(C)CCOc1ccc2cc1COC/C=C/CCOc1cc(F)cc(c1)-c1ccnc(n1)N2C1/C=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)CO1
• InChI: InChI=1S/C58H67FN8O6/c1-3-4-24-65(2)28-33-72-55-19-17-50-37-47(55)42-68-29-8-5-9-31-70-51-38-45(35-48(59)39-51)53-21-23-61-58(64-53)67(50)56-15-11-30-69-41-46-36-49(16-18-54(46)71-32-12-27-66-25-6-7-26-66)62-57-60-22-20-52(63-57)44-14-10-13-43(34-44)40-73-56/h5,8,10-11,13-23,34-39,56H,3-4,6-7,9,12,24-33,40-42H2,1-2H3,(H,60,62,63)/b8-5+,15-11+
• InChIKey: KZSRBTWQCPQJPL-DVVLCRQDSA-N
• XLogP: 11.08
• TPSA: 128.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine?

The IUPAC name of N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine (CID 143464125) is N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine.

What is the SMILES notation for N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine?

The canonical SMILES for N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine is CCCCN(C)CCOc1ccc2cc1COC/C=C/CCOc1cc(F)cc(c1)-c1ccnc(n1)N2C1/C=C/COCc2cc(ccc2OCCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)CO1.

What is the InChIKey of N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine?

The InChIKey is KZSRBTWQCPQJPL-DVVLCRQDSA-N. The full InChI is InChI=1S/C58H67FN8O6/c1-3-4-24-65(2)28-33-72-55-19-17-50-37-47(55)42-68-29-8-5-9-31-70-51-38-45(35-48(59)39-51)53-21-23-61-58(64-53)67(50)56-15-11-30-69-41-46-36-49(16-18-54(46)71-32-12-27-66-25-6-7-26-66)62-57-60-22-20-52(63-57)44-14-10-13-43(34-44)40-73-56/h5,8,10-11,13-23,34-39,56H,3-4,6-7,9,12,24-33,40-42H2,1-2H3,(H,60,62,63)/b8-5+,15-11+.

What are the key properties of N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine?

N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine has a molecular weight of 991.22 g/mol, XLogP of 11.08, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(16E)-23-fluoro-7-[(16E)-11-(3-pyrrolidin-1-ylpropoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-18-yl]-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 143464125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).