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-[3-(trifluoromethyl)phenyl]ethanone

C42H34F6N8O3 — CID 177015089

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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 177015089) has the molecular formula C42H34F6N8O3 and a molecular weight of 812.78 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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 177015089
• Molecular Formula: C42H34F6N8O3
• Molecular Weight: 812.78 g/mol
• Exact Mass: 812.27
• 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-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=[N+]=[N-])c5cccc(C(F)(F)F)c5)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C42H34F6N8O3/c1-2-29-32(44)10-7-22-14-28(57)15-30(33(22)29)36-34(45)37-31(17-50-36)38(52-40(51-37)59-21-41-11-4-12-55(41)18-25(43)16-41)54-19-26-8-9-27(20-54)56(26)39(58)35(53-49)23-5-3-6-24(13-23)42(46,47)48/h1,3,5-7,10,13-15,17,25-27,57H,4,8-9,11-12,16,18-21H2
• InChIKey: QOUVAZYOFBXMNE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.78
LogP ≤ 5	6.68
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-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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]ethanone (CID 177015089) 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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C(=[N+]=[N-])c5cccc(C(F)(F)F)c5)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-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is QOUVAZYOFBXMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F6N8O3/c1-2-29-32(44)10-7-22-14-28(57)15-30(33(22)29)36-34(45)37-31(17-50-36)38(52-40(51-37)59-21-41-11-4-12-55(41)18-25(43)16-41)54-19-26-8-9-27(20-54)56(26)39(58)35(53-49)23-5-3-6-24(13-23)42(46,47)48/h1,3,5-7,10,13-15,17,25-27,57H,4,8-9,11-12,16,18-21H2.

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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 812.78 g/mol, XLogP of 6.68, 7 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-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-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 177015089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).