tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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

C39H39F3N6O4 — CID 171853625

About tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 171853625) has the molecular formula C39H39F3N6O4 and a molecular weight of 713.78 g/mol. Its IUPAC name is tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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: 171853625
• Molecular Formula: C39H39F3N6O4
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.30
• IUPAC Name: tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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: [2H]C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C39H39F3N6O4/c1-5-24-26(41)12-10-21-8-6-9-25(29(21)24)32-31(42)33-30-34(45-36(44-33)51-20-39-14-7-15-46(39)17-22(40)16-39)47-18-23-11-13-27(28(47)19-50-35(30)43-32)48(23)37(49)52-38(2,3)4/h1,6,8-10,12,22-23,27-28H,7,11,13-20H2,2-4H3/t22-,23+,27-,28-,39+/m1/s1/i1D
• InChIKey: PPUCISSCTGVDSR-OHNLQSSRSA-N
• XLogP: 6.41
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
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 (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 171853625) is tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 [2H]C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 PPUCISSCTGVDSR-OHNLQSSRSA-N. The full InChI is InChI=1S/C39H39F3N6O4/c1-5-24-26(41)12-10-21-8-6-9-25(29(21)24)32-31(42)33-30-34(45-36(44-33)51-20-39-14-7-15-46(39)17-22(40)16-39)47-18-23-11-13-27(28(47)19-50-35(30)43-32)48(23)37(49)52-38(2,3)4/h1,6,8-10,12,22-23,27-28H,7,11,13-20H2,2-4H3/t22-,23+,27-,28-,39+/m1/s1/i1D.

What are the key properties of tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 713.78 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7R,8S)-13-[8-(2-deuterioethynyl)-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-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 171853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).