[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate

C59H62F2N8O8 — CID 178160980

About [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate

[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 178160980) has the molecular formula C59H62F2N8O8 and a molecular weight of 1049.19 g/mol. Its IUPAC name is [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 178160980
• Molecular Formula: C59H62F2N8O8
• Molecular Weight: 1049.19 g/mol
• Exact Mass: 1048.47
• IUPAC Name: [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC8(CC6)CC(C#Cc6ccc9c(c6)CN(C6CCC(=O)NC6=O)C9=O)C8)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12
• InChI: InChI=1S/C59H62F2N8O8/c1-2-41-44(60)11-8-36-26-40(70)27-43(48(36)41)51-50(61)52-49-45(62-51)12-9-38-31-75-24-4-20-67(38)53(49)65-56(64-52)77-33-59-16-3-21-69(59)39(15-17-59)32-76-57(74)66-22-18-58(19-23-66)28-35(29-58)6-5-34-7-10-42-37(25-34)30-68(55(42)73)46-13-14-47(71)63-54(46)72/h7-8,10-11,25-27,35,38-39,46,70H,2-4,9,12-24,28-33H2,1H3,(H,63,71,72)/t38-,39-,46?,59-/m0/s1
• InChIKey: ZMZJFVNEVYCDRH-PSWDXEGXSA-N
• XLogP: 7.75
• TPSA: 179.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.19
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 178160980) is [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC8(CC6)CC(C#Cc6ccc9c(c6)CN(C6CCC(=O)NC6=O)C9=O)C8)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12.

What is the InChIKey of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is ZMZJFVNEVYCDRH-PSWDXEGXSA-N. The full InChI is InChI=1S/C59H62F2N8O8/c1-2-41-44(60)11-8-36-26-40(70)27-43(48(36)41)51-50(61)52-49-45(62-51)12-9-38-31-75-24-4-20-67(38)53(49)65-56(64-52)77-33-59-16-3-21-69(59)39(15-17-59)32-76-57(74)66-22-18-58(19-23-66)28-35(29-58)6-5-34-7-10-42-37(25-34)30-68(55(42)73)46-13-14-47(71)63-54(46)72/h7-8,10-11,25-27,35,38-39,46,70H,2-4,9,12-24,28-33H2,1H3,(H,63,71,72)/t38-,39-,46?,59-/m0/s1.

What are the key properties of [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?

[(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 1049.19 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[(8S)-13-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-17-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 178160980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).