tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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

C49H53F3N6O7 — CID 176734720

About tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 176734720) has the molecular formula C49H53F3N6O7 and a molecular weight of 894.99 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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: 176734720
• Molecular Formula: C49H53F3N6O7
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.39
• IUPAC Name: tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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(OCc3oc(=O)oc3C(C)(C)C)cc(-c3nc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@@H](C)C4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C49H53F3N6O7/c1-9-30-32(51)13-11-26-18-29(61-23-35-42(47(3,4)5)64-46(60)63-35)19-31(36(26)30)39-38(52)40-37-33(53-39)17-25(2)41-34-14-12-28(58(34)45(59)65-48(6,7)8)22-57(41)43(37)55-44(54-40)62-24-49-15-10-16-56(49)21-27(50)20-49/h1,11,13,18-19,25,27-28,34,41H,10,12,14-17,20-24H2,2-8H3/t25-,27+,28+,34-,41-,49?/m0/s1
• InChIKey: ATITXJGZVYDGIY-KOIJNKQNSA-N
• XLogP: 8.63
• TPSA: 136.50 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 176734720) is tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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(OCc3oc(=O)oc3C(C)(C)C)cc(-c3nc4c5c(nc(OCC67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@@H](C)C4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 ATITXJGZVYDGIY-KOIJNKQNSA-N. The full InChI is InChI=1S/C49H53F3N6O7/c1-9-30-32(51)13-11-26-18-29(61-23-35-42(47(3,4)5)64-46(60)63-35)19-31(36(26)30)39-38(52)40-37-33(53-39)17-25(2)41-34-14-12-28(58(34)45(59)65-48(6,7)8)22-57(41)43(37)55-44(54-40)62-24-49-15-10-16-56(49)21-27(50)20-49/h1,11,13,18-19,25,27-28,34,41H,10,12,14-17,20-24H2,2-8H3/t25-,27+,28+,34-,41-,49?/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 894.99 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-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 176734720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).