tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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

C50H63F3N6O3Si — CID 169315614

About tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 169315614) has the molecular formula C50H63F3N6O3Si and a molecular weight of 881.17 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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: 169315614
• Molecular Formula: C50H63F3N6O3Si
• Molecular Weight: 881.17 g/mol
• Exact Mass: 880.47
• IUPAC Name: tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3C[C@@H]4C)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C50H63F3N6O3Si/c1-28(2)63(29(3)4,30(5)6)22-19-35-37(52)17-15-32-13-11-14-36(40(32)35)44-42(53)45-41-43(54-44)31(7)23-39-38-18-16-34(59(38)48(60)62-49(8,9)10)26-58(39)46(41)56-47(55-45)61-27-50-20-12-21-57(50)25-33(51)24-50/h11,13-15,17,28-31,33-34,38-39H,12,16,18,20-21,23-27H2,1-10H3/t31-,33+,34+,38-,39-,50-/m0/s1
• InChIKey: WOUYJDGVRSUGSK-BSHPHSKYSA-N
• XLogP: 11.11
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.17
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 169315614) is tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3C[C@@H]4C)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 WOUYJDGVRSUGSK-BSHPHSKYSA-N. The full InChI is InChI=1S/C50H63F3N6O3Si/c1-28(2)63(29(3)4,30(5)6)22-19-35-37(52)17-15-32-13-11-14-36(40(32)35)44-42(53)45-41-43(54-44)31(7)23-39-38-18-16-34(59(38)48(60)62-49(8,9)10)26-58(39)46(41)56-47(55-45)61-27-50-20-12-21-57(50)25-33(51)24-50/h11,13-15,17,28-31,33-34,38-39H,12,16,18,20-21,23-27H2,1-10H3/t31-,33+,34+,38-,39-,50-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 881.17 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,10S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-10-methyl-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 169315614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).