2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone

C42H37F3N8O4 — CID 176669778

About 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone

2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone (PubChem CID 176669778) has the molecular formula C42H37F3N8O4 and a molecular weight of 774.80 g/mol. Its IUPAC name is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 176669778
• Molecular Formula: C42H37F3N8O4
• Molecular Weight: 774.80 g/mol
• Exact Mass: 774.29
• IUPAC Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=[N+]=[N-])c5ccc(OC)cc5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H37F3N8O4/c1-3-30-33(44)12-7-24-15-28(54)16-31(34(24)30)37-35(45)38-32(18-47-37)39(49-41(48-38)57-22-42-13-4-14-52(42)19-25(43)17-42)51-20-26-8-9-27(21-51)53(26)40(55)36(50-46)23-5-10-29(56-2)11-6-23/h1,5-7,10-12,15-16,18,25-27,54H,4,8-9,13-14,17,19-22H2,2H3
• InChIKey: AHKGGLGDZQNKTE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 140.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.80
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone (CID 176669778) is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=[N+]=[N-])c5ccc(OC)cc5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone?

The InChIKey is AHKGGLGDZQNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N8O4/c1-3-30-33(44)12-7-24-15-28(54)16-31(34(24)30)37-35(45)38-32(18-47-37)39(49-41(48-38)57-22-42-13-4-14-52(42)19-25(43)17-42)51-20-26-8-9-27(21-51)53(26)40(55)36(50-46)23-5-10-29(56-2)11-6-23/h1,5-7,10-12,15-16,18,25-27,54H,4,8-9,13-14,17,19-22H2,2H3.

What are the key properties of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone?

2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone has a molecular weight of 774.80 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-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]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 176669778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).