tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol

C41H49F5N6O4 — CID 169256003

About tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol

tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol (PubChem CID 169256003) has the molecular formula C41H49F5N6O4 and a molecular weight of 784.87 g/mol. Its IUPAC name is tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol.

Molecular Properties

• Compound Name: tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol
• PubChem CID: 169256003
• Molecular Formula: C41H49F5N6O4
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.37
• IUPAC Name: tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12.C1CC2CCCN2C1.CC.OC(F)(F)F
• InChI: InChI=1S/C31H29F2N5O3.C7H13N.C2H6.CHF3O/c1-6-19-21(32)12-10-17-8-7-9-20(23(17)19)26-25(33)27-24-22(34-26)13-11-18-16-37(30(39)41-31(2,3)4)14-15-38(18)28(24)36-29(35-27)40-5;1-3-7-4-2-6-8(7)5-1;1-2;2-1(3,4)5/h1,7-10,12,18H,11,13-16H2,2-5H3;7H,1-6H2;1-2H3;5H
• InChIKey: WLEGKOMVLNVRJL-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol?

The IUPAC name of tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol (CID 169256003) is tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol.

What is the SMILES notation for tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol?

The canonical SMILES for tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC)nc5c3F)N3CCN(C(=O)OC(C)(C)C)CC3CC4)c12.C1CC2CCCN2C1.CC.OC(F)(F)F.

What is the InChIKey of tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol?

The InChIKey is WLEGKOMVLNVRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3.C7H13N.C2H6.CHF3O/c1-6-19-21(32)12-10-17-8-7-9-20(23(17)19)26-25(33)27-24-22(34-26)13-11-18-16-37(30(39)41-31(2,3)4)14-15-38(18)28(24)36-29(35-27)40-5;1-3-7-4-2-6-8(7)5-1;1-2;2-1(3,4)5/h1,7-10,12,18H,11,13-16H2,2-5H3;7H,1-6H2;1-2H3;5H.

What are the key properties of tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol?

tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol has a molecular weight of 784.87 g/mol, XLogP of 8.25, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate;ethane;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;trifluoromethanol is sourced from PubChem (CID 169256003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).