tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate

C45H49F4N5O5 — CID 176734707

About tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate

tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate (PubChem CID 176734707) has the molecular formula C45H49F4N5O5 and a molecular weight of 815.91 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate
• PubChem CID: 176734707
• Molecular Formula: C45H49F4N5O5
• Molecular Weight: 815.91 g/mol
• Exact Mass: 815.37
• IUPAC Name: tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CCCC4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C45H49F4N5O5/c1-6-29-32(47)14-12-25-18-28(58-24-56-5)19-31(35(25)29)36-38(48)30-10-7-8-11-33-34-15-13-27(54(34)43(55)59-44(2,3)4)22-53(33)41-37(30)40(39(36)49)50-42(51-41)57-23-45-16-9-17-52(45)21-26(46)20-45/h1,12,14,18-19,26-27,33-34H,7-11,13,15-17,20-24H2,2-5H3/t26-,27-,33-,34+,45+/m1/s1
• InChIKey: QJAFERASUBORKF-TVQDNXSKSA-N
• XLogP: 8.47
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.91
LogP ≤ 5	8.47
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 tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate (CID 176734707) is tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate is C#Cc1c(F)ccc2cc(OCOC)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CCCC4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The InChIKey is QJAFERASUBORKF-TVQDNXSKSA-N. The full InChI is InChI=1S/C45H49F4N5O5/c1-6-29-32(47)14-12-25-18-28(58-24-56-5)19-31(35(25)29)36-38(48)30-10-7-8-11-33-34-15-13-27(54(34)43(55)59-44(2,3)4)22-53(33)41-37(30)40(39(36)49)50-42(51-41)57-23-45-16-9-17-52(45)21-26(46)20-45/h1,12,14,18-19,26-27,33-34H,7-11,13,15-17,20-24H2,2-5H3/t26-,27-,33-,34+,45+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate has a molecular weight of 815.91 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-15-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14,16-difluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,18,20,22-tetrazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate is sourced from PubChem (CID 176734707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).