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

C45H55ClF2N4O4SSi — CID 169315156

About tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315156) has the molecular formula C45H55ClF2N4O4SSi and a molecular weight of 849.56 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315156
• Molecular Formula: C45H55ClF2N4O4SSi
• Molecular Weight: 849.56 g/mol
• Exact Mass: 848.34
• IUPAC Name: tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: COCOc1cc(-c2c(Cl)c3c4c(nc(SC)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/C45H55ClF2N4O4SSi/c1-24(2)58(25(3)4,26(5)6)19-18-30-33(47)15-12-27-20-29(55-23-54-10)21-32(36(27)30)37-39(46)31-14-17-34-35-16-13-28(52(35)44(53)56-45(7,8)9)22-51(34)42-38(31)41(40(37)48)49-43(50-42)57-11/h12,15,20-21,24-26,28,34-35H,13-14,16-17,22-23H2,1-11H3/t28-,34-,35+/m1/s1
• InChIKey: JBQNSOGUIXGCHQ-BTXWNYISSA-N
• XLogP: 11.56
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.56
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315156) is tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is COCOc1cc(-c2c(Cl)c3c4c(nc(SC)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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is JBQNSOGUIXGCHQ-BTXWNYISSA-N. The full InChI is InChI=1S/C45H55ClF2N4O4SSi/c1-24(2)58(25(3)4,26(5)6)19-18-30-33(47)15-12-27-20-29(55-23-54-10)21-32(36(27)30)37-39(46)31-14-17-34-35-16-13-28(52(35)44(53)56-45(7,8)9)22-51(34)42-38(31)41(40(37)48)49-43(50-42)57-11/h12,15,20-21,24-26,28,34-35H,13-14,16-17,22-23H2,1-11H3/t28-,34-,35+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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 849.56 g/mol, XLogP of 11.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-12-chloro-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-methylsulfanyl-2,16,18,20-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 169315156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).