4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one

C43H41F4N5O5 — CID 176734733

About 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one

4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 176734733) has the molecular formula C43H41F4N5O5 and a molecular weight of 783.82 g/mol. Its IUPAC name is 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 176734733
• Molecular Formula: C43H41F4N5O5
• Molecular Weight: 783.82 g/mol
• Exact Mass: 783.30
• IUPAC Name: 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CC[C@H](CN5Cc5oc(=O)oc5C)[C@H]3CCC4)c12
• InChI: InChI=1S/C43H41F4N5O5/c1-3-28-31(45)11-9-23-14-27(53)15-30(34(23)28)35-37(46)29-6-4-7-32-24-8-10-26(50(17-24)20-33-22(2)56-42(54)57-33)19-52(32)40-36(29)39(38(35)47)48-41(49-40)55-21-43-12-5-13-51(43)18-25(44)16-43/h1,9,11,14-15,24-26,32,53H,4-8,10,12-13,16-21H2,2H3/t24-,25-,26?,32-,43+/m1/s1
• InChIKey: UPMVDDKDCDRFGR-GJVCWRDHSA-N
• XLogP: 7.17
• TPSA: 108.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.82
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The IUPAC name of 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 176734733) is 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one.

What is the SMILES notation for 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC5CC[C@H](CN5Cc5oc(=O)oc5C)[C@H]3CCC4)c12.

What is the InChIKey of 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The InChIKey is UPMVDDKDCDRFGR-GJVCWRDHSA-N. The full InChI is InChI=1S/C43H41F4N5O5/c1-3-28-31(45)11-9-23-14-27(53)15-30(34(23)28)35-37(46)29-6-4-7-32-24-8-10-26(50(17-24)20-33-22(2)56-42(54)57-33)19-52(32)40-36(29)39(38(35)47)48-41(49-40)55-21-43-12-5-13-51(43)18-25(44)16-43/h1,9,11,14-15,24-26,32,53H,4-8,10,12-13,16-21H2,2H3/t24-,25-,26?,32-,43+/m1/s1.

What are the key properties of 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one?

4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 783.82 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 176734733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).