9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane

C37H42F3N5O4 — CID 167468655

About 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane

9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 167468655) has the molecular formula C37H42F3N5O4 and a molecular weight of 677.77 g/mol. Its IUPAC name is 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane
• PubChem CID: 167468655
• Molecular Formula: C37H42F3N5O4
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.32
• IUPAC Name: 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CCCO6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H42F3N5O4/c1-3-26-29(39)8-7-23-15-25(48-22-46-2)16-27(30(23)26)32-31(40)33-28(18-41-32)34(44-12-5-10-37(20-44)11-6-14-49-37)43-35(42-33)47-21-36-9-4-13-45(36)19-24(38)17-36/h7-8,15-16,18,24H,3-6,9-14,17,19-22H2,1-2H3/t24-,36?,37?/m1/s1
• InChIKey: BNGLHXHRKURELM-VMRSDTFWSA-N
• XLogP: 6.77
• TPSA: 82.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	6.77
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'}

Frequently Asked Questions

What is the IUPAC name of 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane?

The IUPAC name of 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane (CID 167468655) is 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane.

What is the SMILES notation for 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane?

The canonical SMILES for 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC6(CCCO6)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane?

The InChIKey is BNGLHXHRKURELM-VMRSDTFWSA-N. The full InChI is InChI=1S/C37H42F3N5O4/c1-3-26-29(39)8-7-23-15-25(48-22-46-2)16-27(30(23)26)32-31(40)33-28(18-41-32)34(44-12-5-10-37(20-44)11-6-14-49-37)43-35(42-33)47-21-36-9-4-13-45(36)19-24(38)17-36/h7-8,15-16,18,24H,3-6,9-14,17,19-22H2,1-2H3/t24-,36?,37?/m1/s1.

What are the key properties of 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane?

9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 677.77 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 167468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).