7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal

C39H45F2N7O3 — CID 171083901

About 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal

7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal (PubChem CID 171083901) has the molecular formula C39H45F2N7O3 and a molecular weight of 697.83 g/mol. Its IUPAC name is 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal.

Molecular Properties

• Compound Name: 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal
• PubChem CID: 171083901
• Molecular Formula: C39H45F2N7O3
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.36
• IUPAC Name: 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCN(CCCCCCC=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H45F2N7O3/c1-2-30-33(40)12-9-26-21-29(50)22-31(34(26)30)36-35(41)37-32(23-42-36)38(48-24-27-10-11-28(25-48)43-27)45-39(44-37)51-20-8-14-47-17-15-46(16-18-47)13-6-4-3-5-7-19-49/h1,9,12,19,21-23,27-28,43,50H,3-8,10-11,13-18,20,24-25H2
• InChIKey: CYGOXPIRZZYWEZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal?

The IUPAC name of 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal (CID 171083901) is 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal.

What is the SMILES notation for 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal?

The canonical SMILES for 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCN(CCCCCCC=O)CC5)nc4c3F)c12.

What is the InChIKey of 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal?

The InChIKey is CYGOXPIRZZYWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N7O3/c1-2-30-33(40)12-9-26-21-29(50)22-31(34(26)30)36-35(41)37-32(23-42-36)38(48-24-27-10-11-28(25-48)43-27)45-39(44-37)51-20-8-14-47-17-15-46(16-18-47)13-6-4-3-5-7-19-49/h1,9,12,19,21-23,27-28,43,50H,3-8,10-11,13-18,20,24-25H2.

What are the key properties of 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal?

7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal has a molecular weight of 697.83 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal is sourced from PubChem (CID 171083901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).