[(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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate

C57H61F2N9O9 — CID 178161447

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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate (PubChem CID 178161447) has the molecular formula C57H61F2N9O9 and a molecular weight of 1054.16 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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
• PubChem CID: 178161447
• Molecular Formula: C57H61F2N9O9
• Molecular Weight: 1054.16 g/mol
• Exact Mass: 1053.46
• 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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC(OCC#Cc8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC6)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12
• InChI: InChI=1S/C57H61F2N9O9/c1-3-39-41(58)13-11-34-28-37(69)29-40(46(34)39)49-48(59)50-47-42(60-49)14-12-35-30-74-26-7-22-66(35)52(47)63-54(62-50)77-32-57-20-6-23-67(57)36(17-21-57)31-76-56(73)65-24-18-38(19-25-65)75-27-5-9-33-8-4-10-43-51(33)64(2)55(72)68(43)44-15-16-45(70)61-53(44)71/h4,8,10-11,13,28-29,35-36,38,44,69H,3,6-7,12,14-27,30-32H2,1-2H3,(H,61,70,71)/t35-,36-,44?,57-/m0/s1
• InChIKey: SVMLVVQUPFOBCS-PMHXKCASSA-N
• XLogP: 6.61
• TPSA: 195.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.16
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate (CID 178161447) 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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CCC(OCC#Cc8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC6)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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate?

The InChIKey is SVMLVVQUPFOBCS-PMHXKCASSA-N. The full InChI is InChI=1S/C57H61F2N9O9/c1-3-39-41(58)13-11-34-28-37(69)29-40(46(34)39)49-48(59)50-47-42(60-49)14-12-35-30-74-26-7-22-66(35)52(47)63-54(62-50)77-32-57-20-6-23-67(57)36(17-21-57)31-76-56(73)65-24-18-38(19-25-65)75-27-5-9-33-8-4-10-43-51(33)64(2)55(72)68(43)44-15-16-45(70)61-53(44)71/h4,8,10-11,13,28-29,35-36,38,44,69H,3,6-7,12,14-27,30-32H2,1-2H3,(H,61,70,71)/t35-,36-,44?,57-/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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate has a molecular weight of 1054.16 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidine-1-carboxylate is sourced from PubChem (CID 178161447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).