4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol

C32H32F4N6O3 — CID 167275502

About 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol

4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol (PubChem CID 167275502) has the molecular formula C32H32F4N6O3 and a molecular weight of 624.64 g/mol. Its IUPAC name is 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 167275502
• Molecular Formula: C32H32F4N6O3
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.25
• IUPAC Name: 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol
• SMILES: CCC1CN2c3nc(OC[C@]45CCCN4C[C@@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(F)c56)nc(c34)OC[C@H]2CN1
• InChI: InChI=1S/C32H32F4N6O3/c1-2-18-13-42-19(11-37-18)14-44-30-24-28(39-31(40-29(24)42)45-15-32-6-3-7-41(32)12-17(33)10-32)26(36)27(38-30)21-9-20(43)8-16-4-5-22(34)25(35)23(16)21/h4-5,8-9,17-19,37,43H,2-3,6-7,10-15H2,1H3/t17-,18?,19+,32+/m0/s1
• InChIKey: FECIEYNXVXEDNP-GKFCLAPNSA-N
• XLogP: 4.87
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol (CID 167275502) is 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol is CCC1CN2c3nc(OC[C@]45CCCN4C[C@@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(F)c56)nc(c34)OC[C@H]2CN1.

What is the InChIKey of 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol?

The InChIKey is FECIEYNXVXEDNP-GKFCLAPNSA-N. The full InChI is InChI=1S/C32H32F4N6O3/c1-2-18-13-42-19(11-37-18)14-44-30-24-28(39-31(40-29(24)42)45-15-32-6-3-7-41(32)12-17(33)10-32)26(36)27(38-30)21-9-20(43)8-16-4-5-22(34)25(35)23(16)21/h4-5,8-9,17-19,37,43H,2-3,6-7,10-15H2,1H3/t17-,18?,19+,32+/m0/s1.

What are the key properties of 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol?

4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol has a molecular weight of 624.64 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-4-ethyl-13-fluoro-16-[[(2S,8R)-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]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 167275502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).