4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

C32H33F3N6O3 — CID 169255356

About 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol

4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (PubChem CID 169255356) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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: 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• PubChem CID: 169255356
• Molecular Formula: C32H33F3N6O3
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol
• SMILES: CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)cc56)nc(c34)OC[C@@H]2CN1
• InChI: InChI=1S/C32H33F3N6O3/c1-2-20-14-41-21(12-36-20)15-43-30-25-28(26(35)27(37-30)24-10-22(42)8-17-4-5-18(33)9-23(17)24)38-31(39-29(25)41)44-16-32-6-3-7-40(32)13-19(34)11-32/h4-5,8-10,19-21,36,42H,2-3,6-7,11-16H2,1H3/t19-,20-,21+,32+/m1/s1
• InChIKey: OXKMOPULYHOTNN-OXJZSGHZSA-N
• XLogP: 4.73
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol (CID 169255356) is 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-6-fluoronaphthalen-2-ol is CC[C@@H]1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)cc56)nc(c34)OC[C@@H]2CN1.

What is the InChIKey of 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 OXKMOPULYHOTNN-OXJZSGHZSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-2-20-14-41-21(12-36-20)15-43-30-25-28(26(35)27(37-30)24-10-22(42)8-17-4-5-18(33)9-23(17)24)38-31(39-29(25)41)44-16-32-6-3-7-40(32)13-19(34)11-32/h4-5,8-10,19-21,36,42H,2-3,6-7,11-16H2,1H3/t19-,20-,21+,32+/m1/s1.

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

4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 606.65 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S)-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,11,15,17-pentazatetracyclo[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 169255356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).