4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol

C34H34F6N6O3 — CID 174149013

About 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol

4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol (PubChem CID 174149013) has the molecular formula C34H34F6N6O3 and a molecular weight of 688.67 g/mol. Its IUPAC name is 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol
• PubChem CID: 174149013
• Molecular Formula: C34H34F6N6O3
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.26
• IUPAC Name: 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol
• SMILES: CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@H]12
• InChI: InChI=1S/C34H34F6N6O3/c1-2-22-24-7-6-23-26-29(27(37)28(42-23)20-13-19(47)12-17-4-5-21(36)30(25(17)20)49-34(38,39)40)43-32(44-31(26)46(24)11-9-41-22)48-16-33-8-3-10-45(33)15-18(35)14-33/h4-5,12-13,18,22,24,41,47H,2-3,6-11,14-16H2,1H3/t18-,22+,24-,33+/m1/s1
• InChIKey: FJAKYSIQRNQVSN-MYYNABPZSA-N
• XLogP: 6.19
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol (CID 174149013) is 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol.

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

The canonical SMILES for 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol is CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@H]12.

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

The InChIKey is FJAKYSIQRNQVSN-MYYNABPZSA-N. The full InChI is InChI=1S/C34H34F6N6O3/c1-2-22-24-7-6-23-26-29(27(37)28(42-23)20-13-19(47)12-17-4-5-21(36)30(25(17)20)49-34(38,39)40)43-32(44-31(26)46(24)11-9-41-22)48-16-33-8-3-10-45(33)15-18(35)14-33/h4-5,12-13,18,22,24,41,47H,2-3,6-11,14-16H2,1H3/t18-,22+,24-,33+/m1/s1.

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

4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol has a molecular weight of 688.67 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7R)-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 174149013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).