tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C42H46F3N7O3 — CID 176661145

About tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 176661145) has the molecular formula C42H46F3N7O3 and a molecular weight of 753.87 g/mol. Its IUPAC name is tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 176661145
• Molecular Formula: C42H46F3N7O3
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.36
• IUPAC Name: tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@@H]([C@@H]3[C@@H](C)[C@H]4C)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C42H46F3N7O3/c1-7-26-28(43)11-10-24-18-25(46)19-27(30(24)26)34-32(44)35-31-33(47-34)22(2)23(3)36-29-12-15-42(45,52(29)39(53)55-40(4,5)6)20-51(36)37(31)49-38(48-35)54-21-41-13-8-16-50(41)17-9-14-41/h1,10-11,18-19,22-23,29,36H,8-9,12-17,20-21,46H2,2-6H3/t22-,23+,29+,36+,42-/m1/s1
• InChIKey: UPNBPJPDJMRYBS-OPNPUGQBSA-N
• XLogP: 7.70
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 176661145) is tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@@H]([C@@H]3[C@@H](C)[C@H]4C)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is UPNBPJPDJMRYBS-OPNPUGQBSA-N. The full InChI is InChI=1S/C42H46F3N7O3/c1-7-26-28(43)11-10-24-18-25(46)19-27(30(24)26)34-32(44)35-31-33(47-34)22(2)23(3)36-29-12-15-42(45,52(29)39(53)55-40(4,5)6)20-51(36)37(31)49-38(48-35)54-21-41-13-8-16-50(41)17-9-14-41/h1,10-11,18-19,22-23,29,36H,8-9,12-17,20-21,46H2,2-6H3/t22-,23+,29+,36+,42-/m1/s1.

What are the key properties of tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 753.87 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7S,8S,9S,10R)-13-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 176661145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).