tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate

C41H49F2N7O3 — CID 169255450

About tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate

tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate (PubChem CID 169255450) has the molecular formula C41H49F2N7O3 and a molecular weight of 725.89 g/mol. Its IUPAC name is tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate
• PubChem CID: 169255450
• Molecular Formula: C41H49F2N7O3
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.39
• IUPAC Name: tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(C)(CN(CCC)C(=O)OC(C)(C)C)CCC4)c12
• InChI: InChI=1S/C41H49F2N7O3/c1-7-18-49(38(51)53-39(3,4)5)23-40(6)15-9-12-30-32-35(46-37(47-36(32)48-40)52-24-41-16-10-19-50(41)20-11-17-41)33(43)34(45-30)28-22-26(44)21-25-13-14-29(42)27(8-2)31(25)28/h2,13-14,21-22H,7,9-12,15-20,23-24,44H2,1,3-6H3,(H,46,47,48)
• InChIKey: SHAGTPCEQKMGGM-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate (CID 169255450) is tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(C)(CN(CCC)C(=O)OC(C)(C)C)CCC4)c12.

What is the InChIKey of tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate?

The InChIKey is SHAGTPCEQKMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N7O3/c1-7-18-49(38(51)53-39(3,4)5)23-40(6)15-9-12-30-32-35(46-37(47-36(32)48-40)52-24-41-16-10-19-50(41)20-11-17-41)33(43)34(45-30)28-22-26(44)21-25-13-14-29(42)27(8-2)31(25)28/h2,13-14,21-22H,7,9-12,15-20,23-24,44H2,1,3-6H3,(H,46,47,48).

What are the key properties of tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate?

tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate has a molecular weight of 725.89 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-13-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 169255450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).