tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C43H47F3N6O5 — CID 169315070

About tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315070) has the molecular formula C43H47F3N6O5 and a molecular weight of 784.88 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315070
• Molecular Formula: C43H47F3N6O5
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.36
• IUPAC Name: tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C43H47F3N6O5/c1-6-28-30(45)10-8-24-18-27(56-23-54-5)19-29(34(24)28)37-36(46)38-35-31(47-37)11-13-32-33-12-9-26(52(33)41(53)57-42(2,3)4)21-50(32)39(35)49-40(48-38)55-22-43-15-7-17-51(43)25(20-44)14-16-43/h1,8,10,18-19,25-26,32-33H,7,9,11-17,20-23H2,2-5H3/t25-,26+,32+,33-,43-/m0/s1
• InChIKey: BZBRTOQDHAYPCZ-CTZZBXKJSA-N
• XLogP: 7.34
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	7.34
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 (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315070) is tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is BZBRTOQDHAYPCZ-CTZZBXKJSA-N. The full InChI is InChI=1S/C43H47F3N6O5/c1-6-28-30(45)10-8-24-18-27(56-23-54-5)19-29(34(24)28)37-36(46)38-35-31(47-37)11-13-32-33-12-9-26(52(33)41(53)57-42(2,3)4)21-50(32)39(35)49-40(48-38)55-22-43-15-7-17-51(43)25(20-44)14-16-43/h1,8,10,18-19,25-26,32-33H,7,9,11-17,20-23H2,2-5H3/t25-,26+,32+,33-,43-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 784.88 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(3S,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169315070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).