4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one

C46H45F3N6O8 — CID 176943432

About 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one

4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 176943432) has the molecular formula C46H45F3N6O8 and a molecular weight of 866.89 g/mol. Its IUPAC name is 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 176943432
• Molecular Formula: C46H45F3N6O8
• Molecular Weight: 866.89 g/mol
• Exact Mass: 866.33
• IUPAC Name: 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: C#Cc1c(F)ccc2cc(OCc3oc(=O)oc3C)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC)N(Cc5oc(=O)oc5C)C[C@@H]3[C@@H](C)C4)c12
• InChI: InChI=1S/C46H45F3N6O8/c1-6-28-18-55-34(19-53(28)20-35-24(4)60-44(56)62-35)23(3)13-33-38-41(51-43(52-42(38)55)59-22-46-11-8-12-54(46)17-27(47)16-46)39(49)40(50-33)31-15-29(58-21-36-25(5)61-45(57)63-36)14-26-9-10-32(48)30(7-2)37(26)31/h2,9-10,14-15,23,27-28,34H,6,8,11-13,16-22H2,1,3-5H3/t23-,27+,28+,34+,46-/m0/s1
• InChIKey: YUNCDFOMNOLJOG-MMHOQZIISA-N
• XLogP: 7.01
• TPSA: 153.55 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.89
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The IUPAC name of 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 176943432) is 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one.

What is the SMILES notation for 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cc(OCc3oc(=O)oc3C)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H](CC)N(Cc5oc(=O)oc5C)C[C@@H]3[C@@H](C)C4)c12.

What is the InChIKey of 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The InChIKey is YUNCDFOMNOLJOG-MMHOQZIISA-N. The full InChI is InChI=1S/C46H45F3N6O8/c1-6-28-18-55-34(19-53(28)20-35-24(4)60-44(56)62-35)23(3)13-33-38-41(51-43(52-42(38)55)59-22-46-11-8-12-54(46)17-27(47)16-46)39(49)40(50-33)31-15-29(58-21-36-25(5)61-45(57)63-36)14-26-9-10-32(48)30(7-2)37(26)31/h2,9-10,14-15,23,27-28,34H,6,8,11-13,16-22H2,1,3-5H3/t23-,27+,28+,34+,46-/m0/s1.

What are the key properties of 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one?

4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 866.89 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 176943432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).