5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

C36H38F3N5O2 — CID 174148171

About 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (PubChem CID 174148171) has the molecular formula C36H38F3N5O2 and a molecular weight of 629.73 g/mol. Its IUPAC name is 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 174148171
• Molecular Formula: C36H38F3N5O2
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.30
• IUPAC Name: 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• SMILES: C=Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12
• InChI: InChI=1S/C36H38F3N5O2/c1-3-23-18-44-24(16-40-23)8-6-21-13-28(27-14-25(45)12-20-7-9-29(38)26(4-2)30(20)27)32(39)33-31(21)34(44)42-35(41-33)46-19-36-10-5-11-43(36)17-22(37)15-36/h4,7,9,12-14,22-24,40,45H,2-3,5-6,8,10-11,15-19H2,1H3/t22-,23-,24-,36+/m1/s1
• InChIKey: PMXDMRGUQOVZFU-BDUJJGDOSA-N
• XLogP: 6.53
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (CID 174148171) is 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol is C=Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12.

What is the InChIKey of 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

The InChIKey is PMXDMRGUQOVZFU-BDUJJGDOSA-N. The full InChI is InChI=1S/C36H38F3N5O2/c1-3-23-18-44-24(16-40-23)8-6-21-13-28(27-14-25(45)12-20-7-9-29(38)26(4-2)30(20)27)32(39)33-31(21)34(44)42-35(41-33)46-19-36-10-5-11-43(36)17-22(37)15-36/h4,7,9,12-14,22-24,40,45H,2-3,5-6,8,10-11,15-19H2,1H3/t22-,23-,24-,36+/m1/s1.

What are the key properties of 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol?

5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol has a molecular weight of 629.73 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174148171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).