2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

C46H56F3N5OSi — CID 174148732

About 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane

2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 174148732) has the molecular formula C46H56F3N5OSi and a molecular weight of 780.07 g/mol. Its IUPAC name is 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 174148732
• Molecular Formula: C46H56F3N5OSi
• Molecular Weight: 780.07 g/mol
• Exact Mass: 779.42
• IUPAC Name: 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-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]3[C@H](C)C4)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C46H56F3N5OSi/c1-26(2)56(27(3)4,28(5)6)19-16-34-36(48)15-14-31-10-8-11-35(38(31)34)41-40(49)42-39-37(50-41)20-29(7)43-32-13-12-30(21-32)23-54(43)44(39)52-45(51-42)55-25-46-17-9-18-53(46)24-33(47)22-46/h8,10-11,14-15,26-30,32-33,43H,9,12-13,17-18,20-25H2,1-7H3/t29-,30+,32-,33-,43-,46+/m1/s1
• InChIKey: ROQCXMLTLBVPLO-NXDSSYPWSA-N
• XLogP: 10.44
• 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	780.07
LogP ≤ 5	10.44
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-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane (CID 174148732) is 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-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]3[C@H](C)C4)c12)(C(C)C)C(C)C.

What is the InChIKey of 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is ROQCXMLTLBVPLO-NXDSSYPWSA-N. The full InChI is InChI=1S/C46H56F3N5OSi/c1-26(2)56(27(3)4,28(5)6)19-16-34-36(48)15-14-31-10-8-11-35(38(31)34)41-40(49)42-39-37(50-41)20-29(7)43-32-13-12-30(21-32)23-54(43)44(39)52-45(51-42)55-25-46-17-9-18-53(46)24-33(47)22-46/h8,10-11,14-15,26-30,32-33,43H,9,12-13,17-18,20-25H2,1-7H3/t29-,30+,32-,33-,43-,46+/m1/s1.

What are the key properties of 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane?

2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 780.07 g/mol, XLogP of 10.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-8-[(4S,7R,8R,9R)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 174148732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).