6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol

C32H32ClF3N6O3 — CID 169255070

About 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol

6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol (PubChem CID 169255070) has the molecular formula C32H32ClF3N6O3 and a molecular weight of 641.09 g/mol. Its IUPAC name is 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol
• PubChem CID: 169255070
• Molecular Formula: C32H32ClF3N6O3
• Molecular Weight: 641.09 g/mol
• Exact Mass: 640.22
• IUPAC Name: 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol
• SMILES: CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(Cl)c(F)c56)nc(c34)OC[C@H]12
• InChI: InChI=1S/C32H32ClF3N6O3/c1-2-21-22-14-44-30-24-28(26(36)27(38-30)19-11-18(43)10-16-4-5-20(33)25(35)23(16)19)39-31(40-29(24)42(22)9-7-37-21)45-15-32-6-3-8-41(32)13-17(34)12-32/h4-5,10-11,17,21-22,37,43H,2-3,6-9,12-15H2,1H3/t17-,21+,22-,32+/m1/s1
• InChIKey: FRYZFDKFEOOREV-GEJMLANRSA-N
• XLogP: 5.39
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.09
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol?

The IUPAC name of 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol (CID 169255070) is 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol.

What is the SMILES notation for 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol?

The canonical SMILES for 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol is CC[C@@H]1NCCN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O)cc6ccc(Cl)c(F)c56)nc(c34)OC[C@H]12.

What is the InChIKey of 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol?

The InChIKey is FRYZFDKFEOOREV-GEJMLANRSA-N. The full InChI is InChI=1S/C32H32ClF3N6O3/c1-2-21-22-14-44-30-24-28(26(36)27(38-30)19-11-18(43)10-16-4-5-20(33)25(35)23(16)19)39-31(40-29(24)42(22)9-7-37-21)45-15-32-6-3-8-41(32)13-17(34)12-32/h4-5,10-11,17,21-22,37,43H,2-3,6-9,12-15H2,1H3/t17-,21+,22-,32+/m1/s1.

What are the key properties of 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol?

6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol has a molecular weight of 641.09 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(6S,7S)-6-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]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 169255070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).