13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

C37H37F3N4O4 — CID 176852289

About 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (PubChem CID 176852289) has the molecular formula C37H37F3N4O4 and a molecular weight of 658.72 g/mol. Its IUPAC name is 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

Molecular Properties

• Compound Name: 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• PubChem CID: 176852289
• Molecular Formula: C37H37F3N4O4
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.28
• IUPAC Name: 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC3CCO4)c12
• InChI: InChI=1S/C37H37F3N4O4/c1-3-26-29(39)9-8-22-15-25(48-21-45-2)16-27(31(22)26)28-17-30-32-34(33(28)40)41-36(47-20-37-11-6-12-43(37)19-23(38)18-37)42-35(32)44-13-5-4-7-24(44)10-14-46-30/h1,8-9,15-17,23-24H,4-7,10-14,18-21H2,2H3/t23-,24?,37+/m1/s1
• InChIKey: QCKXCZKEFGABEM-TYGVSOJMSA-N
• XLogP: 6.79
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The IUPAC name of 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (CID 176852289) is 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

What is the SMILES notation for 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The canonical SMILES for 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is C#Cc1c(F)ccc2cc(OCOC)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CCCCC3CCO4)c12.

What is the InChIKey of 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

The InChIKey is QCKXCZKEFGABEM-TYGVSOJMSA-N. The full InChI is InChI=1S/C37H37F3N4O4/c1-3-26-29(39)9-8-22-15-25(48-21-45-2)16-27(31(22)26)28-17-30-32-34(33(28)40)41-36(47-20-37-11-6-12-43(37)19-23(38)18-37)42-35(32)44-13-5-4-7-24(44)10-14-46-30/h1,8-9,15-17,23-24H,4-7,10-14,18-21H2,2H3/t23-,24?,37+/m1/s1.

What are the key properties of 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?

13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene has a molecular weight of 658.72 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 176852289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).