tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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

C41H46F2N6O3Si — CID 171853611

About tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 171853611) has the molecular formula C41H46F2N6O3Si and a molecular weight of 736.94 g/mol. Its IUPAC name is tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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: 171853611
• Molecular Formula: C41H46F2N6O3Si
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.34
• IUPAC Name: tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C#N)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C41H46F2N6O3Si/c1-22(2)53(23(3)4,24(5)6)18-17-27-29(42)15-13-25-11-10-12-28(33(25)27)36-35(43)37-34-38(46-32(19-44)45-37)48-20-26-14-16-30(31(48)21-51-39(34)47-36)49(26)40(50)52-41(7,8)9/h10-13,15,22-24,26,30-31H,14,16,20-21H2,1-9H3/t26-,30+,31+/m0/s1
• InChIKey: RWRKYTNXZBWLCF-MAJWKWKESA-N
• XLogP: 8.91
• TPSA: 104.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	8.91
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 (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 171853611) is tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C#N)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 RWRKYTNXZBWLCF-MAJWKWKESA-N. The full InChI is InChI=1S/C41H46F2N6O3Si/c1-22(2)53(23(3)4,24(5)6)18-17-27-29(42)15-13-25-11-10-12-28(33(25)27)36-35(43)37-34-38(46-32(19-44)45-37)48-20-26-14-16-30(31(48)21-51-39(34)47-36)49(26)40(50)52-41(7,8)9/h10-13,15,22-24,26,30-31H,14,16,20-21H2,1-9H3/t26-,30+,31+/m0/s1.

What are the key properties of tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 736.94 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,7R,8S)-17-cyano-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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 171853611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).