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

C35H37ClF3N5O3 — CID 174038769

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

4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174038769) has the molecular formula C35H37ClF3N5O3 and a molecular weight of 668.16 g/mol. Its IUPAC name is 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174038769
• Molecular Formula: C35H37ClF3N5O3
• Molecular Weight: 668.16 g/mol
• Exact Mass: 667.25
• IUPAC Name: 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CO4)c12
• InChI: InChI=1S/C35H37ClF3N5O3/c1-3-21-23(38)7-6-18-12-20(45)13-22(26(18)21)27-29(36)32-28-31(30(27)39)41-34(47-17-35-8-5-10-43(35)15-19(37)14-35)42-33(28)44-11-9-40-24(4-2)25(44)16-46-32/h6-7,12-13,19,24-25,40,45H,3-5,8-11,14-17H2,1-2H3/t19-,24+,25-,35+/m1/s1
• InChIKey: LWGBNGKHKOYOMC-FUCMVQPBSA-N
• XLogP: 6.55
• TPSA: 82.98 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	668.16
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174038769) is 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CO4)c12.

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

The InChIKey is LWGBNGKHKOYOMC-FUCMVQPBSA-N. The full InChI is InChI=1S/C35H37ClF3N5O3/c1-3-21-23(38)7-6-18-12-20(45)13-22(26(18)21)27-29(36)32-28-31(30(27)39)41-34(47-17-35-8-5-10-43(35)15-19(37)14-35)42-33(28)44-11-9-40-24(4-2)25(44)16-46-32/h6-7,12-13,19,24-25,40,45H,3-5,8-11,14-17H2,1-2H3/t19-,24+,25-,35+/m1/s1.

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

4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 668.16 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7S)-11-chloro-6-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174038769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).