6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane

C37H38F3N5O5 — CID 176594184

About 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane

6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane (PubChem CID 176594184) has the molecular formula C37H38F3N5O5 and a molecular weight of 689.74 g/mol. Its IUPAC name is 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane.

Molecular Properties

• Compound Name: 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane
• PubChem CID: 176594184
• Molecular Formula: C37H38F3N5O5
• Molecular Weight: 689.74 g/mol
• Exact Mass: 689.28
• IUPAC Name: 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc(OCC)c4c(N5CCCOC6CC65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H38F3N5O5/c1-4-24-26(39)9-8-21-14-23(50-20-46-3)15-25(29(21)24)32-31(40)33-30(35(41-32)47-5-2)34(45-12-7-13-48-28-16-27(28)45)43-36(42-33)49-19-37-10-6-11-44(37)18-22(38)17-37/h1,8-9,14-15,22,27-28H,5-7,10-13,16-20H2,2-3H3/t22-,27?,28?,37+/m1/s1
• InChIKey: TTYFZCASIDGHCD-FLSARKIFSA-N
• XLogP: 5.81
• TPSA: 91.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane?

The IUPAC name of 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane (CID 176594184) is 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane.

What is the SMILES notation for 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane?

The canonical SMILES for 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane is C#Cc1c(F)ccc2cc(OCOC)cc(-c3nc(OCC)c4c(N5CCCOC6CC65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane?

The InChIKey is TTYFZCASIDGHCD-FLSARKIFSA-N. The full InChI is InChI=1S/C37H38F3N5O5/c1-4-24-26(39)9-8-21-14-23(50-20-46-3)15-25(29(21)24)32-31(40)33-30(35(41-32)47-5-2)34(45-12-7-13-48-28-16-27(28)45)43-36(42-33)49-19-37-10-6-11-44(37)18-22(38)17-37/h1,8-9,14-15,22,27-28H,5-7,10-13,16-20H2,2-3H3/t22-,27?,28?,37+/m1/s1.

What are the key properties of 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane?

6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane has a molecular weight of 689.74 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-ethoxy-7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-6-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176594184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).