2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C45H53F4N5OSi — CID 174148714

About 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 174148714) has the molecular formula C45H53F4N5OSi and a molecular weight of 784.03 g/mol. Its IUPAC name is 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 174148714
• Molecular Formula: C45H53F4N5OSi
• Molecular Weight: 784.03 g/mol
• Exact Mass: 783.40
• IUPAC Name: 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](C5)[C@H]3C[C@@H]4F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C45H53F4N5OSi/c1-25(2)56(26(3)4,27(5)6)18-15-32-34(47)14-13-29-9-7-10-33(37(29)32)40-39(49)42-38-41(50-40)35(48)20-36-30-12-11-28(19-30)22-54(36)43(38)52-44(51-42)55-24-45-16-8-17-53(45)23-31(46)21-45/h7,9-10,13-14,25-28,30-31,35-36H,8,11-12,16-17,19-24H2,1-6H3/t28-,30+,31+,35-,36+,45-/m0/s1
• InChIKey: NWWVTBKMDRURNX-PKLYTJNMSA-N
• XLogP: 10.67
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.03
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 174148714) is 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](C5)[C@H]3C[C@@H]4F)c12)(C(C)C)C(C)C.

What is the InChIKey of 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is NWWVTBKMDRURNX-PKLYTJNMSA-N. The full InChI is InChI=1S/C45H53F4N5OSi/c1-25(2)56(26(3)4,27(5)6)18-15-32-34(47)14-13-29-9-7-10-33(37(29)32)40-39(49)42-38-41(50-40)35(48)20-36-30-12-11-28(19-30)22-54(36)43(38)52-44(51-42)55-24-45-16-8-17-53(45)23-31(46)21-45/h7,9-10,13-14,25-28,30-31,35-36H,8,11-12,16-17,19-24H2,1-6H3/t28-,30+,31+,35-,36+,45-/m0/s1.

What are the key properties of 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 784.03 g/mol, XLogP of 10.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4S,7R,8R,10S)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 174148714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).