ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol

C42H56F2N6O2 — CID 177366422

About ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol

ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 177366422) has the molecular formula C42H56F2N6O2 and a molecular weight of 714.95 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 177366422
• Molecular Formula: C42H56F2N6O2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.44
• IUPAC Name: ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(C(C)C)CC3CC4)c12.CC.CC.CC
• InChI: InChI=1S/C36H38F2N6O2.3C2H6/c1-4-25-27(37)9-7-22-17-24(45)18-26(29(22)25)32-31(38)33-30-28(39-32)10-8-23-19-42(21(2)3)15-16-44(23)34(30)41-35(40-33)46-20-36-11-5-13-43(36)14-6-12-36;3*1-2/h1,7,9,17-18,21,23,45H,5-6,8,10-16,19-20H2,2-3H3;3*1-2H3
• InChIKey: XRVPMSSKEYXOMU-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol (CID 177366422) is ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(C(C)C)CC3CC4)c12.CC.CC.CC.

What is the InChIKey of ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is XRVPMSSKEYXOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O2.3C2H6/c1-4-25-27(37)9-7-22-17-24(45)18-26(29(22)25)32-31(38)33-30-28(39-32)10-8-23-19-42(21(2)3)15-16-44(23)34(30)41-35(40-33)46-20-36-11-5-13-43(36)14-6-12-36;3*1-2/h1,7,9,17-18,21,23,45H,5-6,8,10-16,19-20H2,2-3H3;3*1-2H3.

What are the key properties of ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol?

ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 714.95 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethynyl-6-fluoro-4-[13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 177366422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).