5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate

C60H70F2N10O8 — CID 178161616

About 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate

5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 178161616) has the molecular formula C60H70F2N10O8 and a molecular weight of 1097.28 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 178161616
• Molecular Formula: C60H70F2N10O8
• Molecular Weight: 1097.28 g/mol
• Exact Mass: 1096.53
• IUPAC Name: 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCCOCC3CC4)c12.CNC(=O)C(CCC=O)N1Cc2cc(N3CCC(OC4CCN(C(=O)OC)CC4)CC3)ccc2C1=O
• InChI: InChI=1S/C34H34F2N6O2.C26H36N4O6/c1-2-23-25(35)8-6-20-16-21(37)17-24(27(20)23)30-29(36)31-28-26(38-30)9-7-22-18-43-15-5-14-42(22)32(28)40-33(39-31)44-19-34-10-3-12-41(34)13-4-11-34;1-27-24(32)23(4-3-15-31)30-17-18-16-19(5-6-22(18)25(30)33)28-11-7-20(8-12-28)36-21-9-13-29(14-10-21)26(34)35-2/h1,6,8,16-17,22H,3-5,7,9-15,18-19,37H2;5-6,15-16,20-21,23H,3-4,7-14,17H2,1-2H3,(H,27,32)
• InChIKey: CCRYAFZOOARRSG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 198.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.28
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate (CID 178161616) is 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCCOCC3CC4)c12.CNC(=O)C(CCC=O)N1Cc2cc(N3CCC(OC4CCN(C(=O)OC)CC4)CC3)ccc2C1=O.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is CCRYAFZOOARRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O2.C26H36N4O6/c1-2-23-25(35)8-6-20-16-21(37)17-24(27(20)23)30-29(36)31-28-26(38-30)9-7-22-18-43-15-5-14-42(22)32(28)40-33(39-31)44-19-34-10-3-12-41(34)13-4-11-34;1-27-24(32)23(4-3-15-31)30-17-18-16-19(5-6-22(18)25(30)33)28-11-7-20(8-12-28)36-21-9-13-29(14-10-21)26(34)35-2/h1,6,8,16-17,22H,3-5,7,9-15,18-19,37H2;5-6,15-16,20-21,23H,3-4,7-14,17H2,1-2H3,(H,27,32).

What are the key properties of 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate?

5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1097.28 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;methyl 4-[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 178161616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).