[(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C60H67F3N10O6 — CID 178161693

About [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178161693) has the molecular formula C60H67F3N10O6 and a molecular weight of 1081.25 g/mol. Its IUPAC name is [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 178161693
• Molecular Formula: C60H67F3N10O6
• Molecular Weight: 1081.25 g/mol
• Exact Mass: 1080.52
• IUPAC Name: [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CC[C@@H](CC8CCN(c9ccc%10c(C%11CCC(=O)NC%11O)nn(C)c%10c9)CC8)[C@H](F)C6)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12
• InChI: InChI=1S/C60H67F3N10O6/c1-3-41-45(61)14-9-36-7-4-8-43(50(36)41)54-52(63)55-51-47(64-54)15-11-39-32-77-28-6-23-72(39)56(51)67-58(66-55)79-34-60-21-5-24-73(60)40(17-22-60)33-78-59(76)71-27-20-37(46(62)31-71)29-35-18-25-70(26-19-35)38-10-12-42-48(30-38)69(2)68-53(42)44-13-16-49(74)65-57(44)75/h1,4,7-10,12,14,30,35,37,39-40,44,46,57,75H,5-6,11,13,15-29,31-34H2,2H3,(H,65,74)/t37-,39-,40-,44?,46+,57?,60-/m0/s1
• InChIKey: VUOZMZMSGJSAJT-MHJDVHAMSA-N
• XLogP: 8.32
• TPSA: 163.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.25
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178161693) is [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(=O)N6CC[C@@H](CC8CCN(c9ccc%10c(C%11CCC(=O)NC%11O)nn(C)c%10c9)CC8)[C@H](F)C6)CC7)nc5c3F)N3CCCOC[C@@H]3CC4)c12.

What is the InChIKey of [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is VUOZMZMSGJSAJT-MHJDVHAMSA-N. The full InChI is InChI=1S/C60H67F3N10O6/c1-3-41-45(61)14-9-36-7-4-8-43(50(36)41)54-52(63)55-51-47(64-54)15-11-39-32-77-28-6-23-72(39)56(51)67-58(66-55)79-34-60-21-5-24-73(60)40(17-22-60)33-78-59(76)71-27-20-37(46(62)31-71)29-35-18-25-70(26-19-35)38-10-12-42-48(30-38)69(2)68-53(42)44-13-16-49(74)65-57(44)75/h1,4,7-10,12,14,30,35,37,39-40,44,46,57,75H,5-6,11,13,15-29,31-34H2,2H3,(H,65,74)/t37-,39-,40-,44?,46+,57?,60-/m0/s1.

What are the key properties of [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1081.25 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[(8S)-13-(8-ethynyl-7-fluoronaphthalen-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 (3S,4R)-3-fluoro-4-[[1-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178161693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).