tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C42H44F4N6O5 — CID 170362277

About tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 170362277) has the molecular formula C42H44F4N6O5 and a molecular weight of 788.84 g/mol. Its IUPAC name is tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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: 170362277
• Molecular Formula: C42H44F4N6O5
• Molecular Weight: 788.84 g/mol
• Exact Mass: 788.33
• IUPAC Name: tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@]6(CC6(F)F)C7)nc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CC4)c12
• InChI: InChI=1S/C42H44F4N6O5/c1-6-27-29(43)10-8-24-16-26(56-23-54-5)17-28(31(24)27)34-33(44)35-32-30(47-34)11-9-25-18-50(38(53)57-39(2,3)4)14-15-52(25)36(32)49-37(48-35)55-22-41-12-7-13-51(41)21-40(19-41)20-42(40,45)46/h1,8,10,16-17,25H,7,9,11-15,18-23H2,2-5H3/t25-,40+,41+/m1/s1
• InChIKey: ZBTLAOTWWOQMGC-GPVHOMDESA-N
• XLogP: 7.10
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 170362277) is tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@]6(CC6(F)F)C7)nc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CC4)c12.

What is the InChIKey of tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 ZBTLAOTWWOQMGC-GPVHOMDESA-N. The full InChI is InChI=1S/C42H44F4N6O5/c1-6-27-29(43)10-8-24-16-26(56-23-54-5)17-28(31(24)27)34-33(44)35-32-30(47-34)11-9-25-18-50(38(53)57-39(2,3)4)14-15-52(25)36(32)49-37(48-35)55-22-41-12-7-13-51(41)21-40(19-41)20-42(40,45)46/h1,8,10,16-17,25H,7,9,11-15,18-23H2,2-5H3/t25-,40+,41+/m1/s1.

What are the key properties of tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 788.84 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-16-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-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 170362277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).