4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol

C36H41F3N6O2 — CID 174154125

About 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol

4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol (PubChem CID 174154125) has the molecular formula C36H41F3N6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol
• PubChem CID: 174154125
• Molecular Formula: C36H41F3N6O2
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.32
• IUPAC Name: 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C)c56)nc(c34)C[C@@H](CC)[C@H]2CN1
• InChI: InChI=1S/C36H41F3N6O2/c1-4-20-12-27-30-33(31(39)32(41-27)25-13-24(46)11-21-7-8-26(38)19(3)29(21)25)42-35(43-34(30)45-17-23(5-2)40-15-28(20)45)47-18-36-9-6-10-44(36)16-22(37)14-36/h7-8,11,13,20,22-23,28,40,46H,4-6,9-10,12,14-18H2,1-3H3/t20-,22-,23-,28-,36+/m1/s1
• InChIKey: GBHASTOCNQDTSM-JGYAIQEBSA-N
• XLogP: 6.23
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol (CID 174154125) is 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C)c56)nc(c34)C[C@@H](CC)[C@H]2CN1.

What is the InChIKey of 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol?

The InChIKey is GBHASTOCNQDTSM-JGYAIQEBSA-N. The full InChI is InChI=1S/C36H41F3N6O2/c1-4-20-12-27-30-33(31(39)32(41-27)25-13-24(46)11-21-7-8-26(38)19(3)29(21)25)42-35(43-34(30)45-17-23(5-2)40-15-28(20)45)47-18-36-9-6-10-44(36)16-22(37)14-36/h7-8,11,13,20,22-23,28,40,46H,4-6,9-10,12,14-18H2,1-3H3/t20-,22-,23-,28-,36+/m1/s1.

What are the key properties of 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol?

4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol has a molecular weight of 646.76 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8R)-4,8-diethyl-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-methylnaphthalen-2-ol is sourced from PubChem (CID 174154125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).