tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C52H66F3N5O5Si — CID 170523217

About tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 170523217) has the molecular formula C52H66F3N5O5Si and a molecular weight of 926.21 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 170523217
• Molecular Formula: C52H66F3N5O5Si
• Molecular Weight: 926.21 g/mol
• Exact Mass: 925.48
• IUPAC Name: tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: COCOc1cc(-c2nc3c4c(cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@@H]2CC3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C52H66F3N5O5Si/c1-30(2)66(31(3)4,32(5)6)21-18-37-39(54)14-12-33-22-36(64-29-62-10)23-38(45(33)37)48-47(55)49-46-40(56-48)15-17-41-42-16-13-35(60(42)50(61)65-51(7,8)9)27-59(41)43(46)24-44(57-49)63-28-52-19-11-20-58(52)26-34(53)25-52/h12,14,22-24,30-32,34-35,41-42H,11,13,15-17,19-20,25-29H2,1-10H3/t34-,35-,41+,42+,52+/m1/s1
• InChIKey: CHTQMRQMYVKDKZ-QZNPXDJHSA-N
• XLogP: 11.14
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.21
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 170523217) is tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is COCOc1cc(-c2nc3c4c(cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@@H]2CC3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is CHTQMRQMYVKDKZ-QZNPXDJHSA-N. The full InChI is InChI=1S/C52H66F3N5O5Si/c1-30(2)66(31(3)4,32(5)6)21-18-37-39(54)14-12-33-22-36(64-29-62-10)23-38(45(33)37)48-47(55)49-46-40(56-48)15-17-41-42-16-13-35(60(42)50(61)65-51(7,8)9)27-59(41)43(46)24-44(57-49)63-28-52-19-11-20-58(52)26-34(53)25-52/h12,14,22-24,30-32,34-35,41-42H,11,13,15-17,19-20,25-29H2,1-10H3/t34-,35-,41+,42+,52+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 926.21 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,20-tetrazapentacyclo[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 170523217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).