tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C41H45F5N6O5 — CID 176623547

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

tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 176623547) has the molecular formula C41H45F5N6O5 and a molecular weight of 796.84 g/mol. Its IUPAC name is tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 176623547
• Molecular Formula: C41H45F5N6O5
• Molecular Weight: 796.84 g/mol
• Exact Mass: 796.34
• IUPAC Name: tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: COCOc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2C[C@@]4(F)CC[C@@](F)([C@@H]2[C@@H](C)C3)N4C(=O)OC(C)(C)C)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C41H45F5N6O5/c1-22-16-27-29-33(31(44)32(47-27)25-18-24(56-21-54-5)17-23-8-9-26(42)30(43)28(23)25)48-36(55-20-39-10-6-14-50(39)15-7-11-39)49-35(29)51-19-40(45)12-13-41(46,34(22)51)52(40)37(53)57-38(2,3)4/h8-9,17-18,22,34H,6-7,10-16,19-21H2,1-5H3/t22-,34-,40+,41-/m0/s1
• InChIKey: ORZLZXRLLSVBJP-UZWWPVCCSA-N
• XLogP: 8.00
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.84
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 176623547) is tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

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

The canonical SMILES for tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is COCOc1cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2C[C@@]4(F)CC[C@@](F)([C@@H]2[C@@H](C)C3)N4C(=O)OC(C)(C)C)c2c(F)c(F)ccc2c1.

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

The InChIKey is ORZLZXRLLSVBJP-UZWWPVCCSA-N. The full InChI is InChI=1S/C41H45F5N6O5/c1-22-16-27-29-33(31(44)32(47-27)25-18-24(56-21-54-5)17-23-8-9-26(42)30(43)28(23)25)48-36(55-20-39-10-6-14-50(39)15-7-11-39)49-35(29)51-19-40(45)12-13-41(46,34(22)51)52(40)37(53)57-38(2,3)4/h8-9,17-18,22,34H,6-7,10-16,19-21H2,1-5H3/t22-,34-,40+,41-/m0/s1.

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

tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 796.84 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7R,8S,9S)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,7,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 176623547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).