2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C36H35F3N8O3 — CID 177015053

About 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 177015053) has the molecular formula C36H35F3N8O3 and a molecular weight of 684.72 g/mol. Its IUPAC name is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 177015053
• Molecular Formula: C36H35F3N8O3
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.28
• IUPAC Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: C#Cc1c(F)ccc2c1=C(c1ncc3c(N4CC5CCC(C4)N5C(=O)C=[N+]=[N-])nc(OCC45CCCN4CC(F)C5)nc3c1F)CC(C)(O)C=2
• InChI: InChI=1S/C36H35F3N8O3/c1-3-24-27(38)8-5-20-11-35(2,49)13-25(29(20)24)31-30(39)32-26(14-41-31)33(45-17-22-6-7-23(18-45)47(22)28(48)15-42-40)44-34(43-32)50-19-36-9-4-10-46(36)16-21(37)12-36/h1,5,8,11,14-15,21-23,49H,4,6-7,9-10,12-13,16-19H2,2H3
• InChIKey: JQUNRYJSAASHRX-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 177015053) is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is C#Cc1c(F)ccc2c1=C(c1ncc3c(N4CC5CCC(C4)N5C(=O)C=[N+]=[N-])nc(OCC45CCCN4CC(F)C5)nc3c1F)CC(C)(O)C=2.

What is the InChIKey of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is JQUNRYJSAASHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O3/c1-3-24-27(38)8-5-20-11-35(2,49)13-25(29(20)24)31-30(39)32-26(14-41-31)33(45-17-22-6-7-23(18-45)47(22)28(48)15-42-40)44-34(43-32)50-19-36-9-4-10-46(36)16-21(37)12-36/h1,5,8,11,14-15,21-23,49H,4,6-7,9-10,12-13,16-19H2,2H3.

What are the key properties of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 684.72 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxy-3-methyl-2H-naphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 177015053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).