[5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C45H49F3N8O4 — CID 171727794

About [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 171727794) has the molecular formula C45H49F3N8O4 and a molecular weight of 822.93 g/mol. Its IUPAC name is [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 171727794
• Molecular Formula: C45H49F3N8O4
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.38
• IUPAC Name: [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)N3CCC(N4CCCCC4)CC3)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C45H49F3N8O4/c1-2-31-33(47)9-7-26-19-30(60-44(57)54-17-11-29(12-18-54)53-14-4-3-5-15-53)20-32(36(26)31)39-38(48)40-37-41(56-23-28-8-10-34(49-28)35(56)24-58-42(37)50-39)52-43(51-40)59-25-45-13-6-16-55(45)22-27(46)21-45/h1,7,9,19-20,27-29,34-35,49H,3-6,8,10-18,21-25H2/t27-,28-,34+,35-,45+/m1/s1
• InChIKey: MYPIFHNJHZIZMB-GLDSKOGCSA-N
• XLogP: 6.21
• TPSA: 108.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.93
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 171727794) is [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is C#Cc1c(F)ccc2cc(OC(=O)N3CCC(N4CCCCC4)CC3)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is MYPIFHNJHZIZMB-GLDSKOGCSA-N. The full InChI is InChI=1S/C45H49F3N8O4/c1-2-31-33(47)9-7-26-19-30(60-44(57)54-17-11-29(12-18-54)53-14-4-3-5-15-53)20-32(36(26)31)39-38(48)40-37-41(56-23-28-8-10-34(49-28)35(56)24-58-42(37)50-39)52-43(51-40)59-25-45-13-6-16-55(45)22-27(46)21-45/h1,7,9,19-20,27-29,34-35,49H,3-6,8,10-18,21-25H2/t27-,28-,34+,35-,45+/m1/s1.

What are the key properties of [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 822.93 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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-pentaen-13-yl]naphthalen-2-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 171727794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).