5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

C34H36F2N6O2 — CID 169255937

About 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol

5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (PubChem CID 169255937) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• PubChem CID: 169255937
• Molecular Formula: C34H36F2N6O2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol
• SMILES: C=Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3C[C@H]4C)c12
• InChI: InChI=1S/C34H36F2N6O2/c1-3-23-25(35)7-6-20-15-22(43)16-24(26(20)23)30-28(36)31-27-29(38-30)19(2)14-21-17-37-10-13-42(21)32(27)40-33(39-31)44-18-34-8-4-11-41(34)12-5-9-34/h3,6-7,15-16,19,21,37,43H,1,4-5,8-14,17-18H2,2H3/t19-,21?/m1/s1
• InChIKey: AXTKBHSGOKHPCP-YMBRHYMPSA-N
• XLogP: 5.76
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The IUPAC name of 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol (CID 169255937) is 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is C=Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3C[C@H]4C)c12.

What is the InChIKey of 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

The InChIKey is AXTKBHSGOKHPCP-YMBRHYMPSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-3-23-25(35)7-6-20-15-22(43)16-24(26(20)23)30-28(36)31-27-29(38-30)19(2)14-21-17-37-10-13-42(21)32(27)40-33(39-31)44-18-34-8-4-11-41(34)12-5-9-34/h3,6-7,15-16,19,21,37,43H,1,4-5,8-14,17-18H2,2H3/t19-,21?/m1/s1.

What are the key properties of 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol?

5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol has a molecular weight of 598.70 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-6-fluoro-4-[(9R)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 169255937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).