6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

C43H53F3N6O2Si — CID 176727947

About 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (PubChem CID 176727947) has the molecular formula C43H53F3N6O2Si and a molecular weight of 771.02 g/mol. Its IUPAC name is 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• PubChem CID: 176727947
• Molecular Formula: C43H53F3N6O2Si
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.40
• IUPAC Name: 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCCN3CC4)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C43H53F3N6O2Si/c1-26(2)55(27(3)4,28(5)6)20-14-32-34(45)12-11-29-21-31(53)22-33(36(29)32)39-38(46)40-37-35(47-39)13-19-51-17-8-7-9-18-52(51)41(37)49-42(48-40)54-25-43-15-10-16-50(43)24-30(44)23-43/h11-12,21-22,26-28,30,53H,7-10,13,15-19,23-25H2,1-6H3/t30-,43+/m1/s1
• InChIKey: COIXOKHUPPYJGI-NJWQRWAZSA-N
• XLogP: 9.12
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
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 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The IUPAC name of 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (CID 176727947) is 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

What is the SMILES notation for 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The canonical SMILES for 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCCN3CC4)c12)(C(C)C)C(C)C.

What is the InChIKey of 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The InChIKey is COIXOKHUPPYJGI-NJWQRWAZSA-N. The full InChI is InChI=1S/C43H53F3N6O2Si/c1-26(2)55(27(3)4,28(5)6)20-14-32-34(45)12-11-29-21-31(53)22-33(36(29)32)39-38(46)40-37-35(47-39)13-19-51-17-8-7-9-18-52(51)41(37)49-42(48-40)54-25-43-15-10-16-50(43)24-30(44)23-43/h11-12,21-22,26-28,30,53H,7-10,13,15-19,23-25H2,1-6H3/t30-,43+/m1/s1.

What are the key properties of 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol has a molecular weight of 771.02 g/mol, XLogP of 9.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,8,12,16,18-pentazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is sourced from PubChem (CID 176727947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).