tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C35H38F5N5O7S — CID 169255062

About tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 169255062) has the molecular formula C35H38F5N5O7S and a molecular weight of 767.77 g/mol. Its IUPAC name is tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• PubChem CID: 169255062
• Molecular Formula: C35H38F5N5O7S
• Molecular Weight: 767.77 g/mol
• Exact Mass: 767.24
• IUPAC Name: tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• SMILES: CCC1CN2c3nc(S(=O)(=O)CC)nc4c(F)c(-c5cc(OCOC)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H38F5N5O7S/c1-7-19-15-44-20(16-45(19)33(46)52-34(3,4)5)10-12-24-26-29(42-32(43-31(26)44)53(47,48)8-2)27(37)28(41-24)22-14-21(50-17-49-6)13-18-9-11-23(36)30(25(18)22)51-35(38,39)40/h9,11,13-14,19-20H,7-8,10,12,15-17H2,1-6H3/t19?,20-/m1/s1
• InChIKey: RGDDUBPJXLKUBP-GFOWMXPYSA-N
• XLogP: 6.95
• TPSA: 133.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 169255062) is tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is CCC1CN2c3nc(S(=O)(=O)CC)nc4c(F)c(-c5cc(OCOC)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CC[C@@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is RGDDUBPJXLKUBP-GFOWMXPYSA-N. The full InChI is InChI=1S/C35H38F5N5O7S/c1-7-19-15-44-20(16-45(19)33(46)52-34(3,4)5)10-12-24-26-29(42-32(43-31(26)44)53(47,48)8-2)27(37)28(41-24)22-14-21(50-17-49-6)13-18-9-11-23(36)30(25(18)22)51-35(38,39)40/h9,11,13-14,19-20H,7-8,10,12,15-17H2,1-6H3/t19?,20-/m1/s1.

What are the key properties of tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 767.77 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-4-ethyl-16-ethylsulfonyl-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-(trifluoromethoxy)naphthalen-1-yl]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 169255062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).