5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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

C37H37F3N6O2 — CID 174149740

About 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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

5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 174149740) has the molecular formula C37H37F3N6O2 and a molecular weight of 654.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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: 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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: 174149740
• Molecular Formula: C37H37F3N6O2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC=C)[C@@H]3[C@H](C)C4)c12
• InChI: InChI=1S/C37H37F3N6O2/c1-4-7-27-34-20(3)14-28-30-33(31(40)32(42-28)25-16-23(47)15-21-8-9-26(39)24(5-2)29(21)25)43-36(44-35(30)46(34)13-11-41-27)48-19-37-10-6-12-45(37)18-22(38)17-37/h2,4,8-9,15-16,20,22,27,34,41,47H,1,6-7,10-14,17-19H2,3H3/t20-,22-,27+,34+,37+/m1/s1
• InChIKey: PYRKLZLIOTWOJQ-KYAARXNGSA-N
• XLogP: 5.68
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 174149740) is 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC=C)[C@@H]3[C@H](C)C4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 PYRKLZLIOTWOJQ-KYAARXNGSA-N. The full InChI is InChI=1S/C37H37F3N6O2/c1-4-7-27-34-20(3)14-28-30-33(31(40)32(42-28)25-16-23(47)15-21-8-9-26(39)24(5-2)29(21)25)43-36(44-35(30)46(34)13-11-41-27)48-19-37-10-6-12-45(37)18-22(38)17-37/h2,4,8-9,15-16,20,22,27,34,41,47H,1,6-7,10-14,17-19H2,3H3/t20-,22-,27+,34+,37+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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?

5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 654.74 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-6-prop-2-enyl-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 174149740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).