1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C44H43F4N5O5 — CID 176919322

About 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 176919322) has the molecular formula C44H43F4N5O5 and a molecular weight of 797.85 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 176919322
• Molecular Formula: C44H43F4N5O5
• Molecular Weight: 797.85 g/mol
• Exact Mass: 797.32
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4=C)N5C(=O)OC(C)OC(=O)C(C)C)c12
• InChI: InChI=1S/C44H43F4N5O5/c1-6-28-30(46)13-11-25-9-7-10-29(34(25)28)35-37(47)33-23(4)17-32-31-14-12-27(53(31)43(55)58-24(5)57-41(54)22(2)3)20-52(32)40-36(33)39(38(35)48)49-42(50-40)56-21-44-15-8-16-51(44)19-26(45)18-44/h1,7,9-11,13,22,24,26-27,31-32H,4,8,12,14-21H2,2-3,5H3/t24?,26-,27-,31+,32-,44+/m1/s1
• InChIKey: MSPDMQKBLTXUNH-GIKMOFJHSA-N
• XLogP: 7.92
• TPSA: 97.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.85
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 176919322) is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[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 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is C#Cc1c(F)ccc2cccc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CC4=C)N5C(=O)OC(C)OC(=O)C(C)C)c12.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is MSPDMQKBLTXUNH-GIKMOFJHSA-N. The full InChI is InChI=1S/C44H43F4N5O5/c1-6-28-30(46)13-11-25-9-7-10-29(34(25)28)35-37(47)33-23(4)17-32-31-14-12-27(53(31)43(55)58-24(5)57-41(54)22(2)3)20-52(32)40-36(33)39(38(35)48)49-42(50-40)56-21-44-15-8-16-51(44)19-26(45)18-44/h1,7,9-11,13,22,24,26-27,31-32H,4,8,12,14-21H2,2-3,5H3/t24?,26-,27-,31+,32-,44+/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[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 797.85 g/mol, XLogP of 7.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[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 176919322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).