3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C57H66F4N8O4 — CID 174286125

About 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 174286125) has the molecular formula C57H66F4N8O4 and a molecular weight of 1003.20 g/mol. Its IUPAC name is 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 174286125
• Molecular Formula: C57H66F4N8O4
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.51
• IUPAC Name: 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(C5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCC(N8CCCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H66F4N8O4/c1-2-40-44(58)8-4-33-26-39(70)29-42(48(33)40)52-50(61)53-43(30-62-52)51(34-24-35-5-6-36(25-34)63-35)65-55(66-53)73-32-57(14-15-57)31-67-20-16-56(17-21-67)12-10-37(11-13-56)68-18-3-19-69(23-22-68)38-27-45(59)49(46(60)28-38)41-7-9-47(71)64-54(41)72/h4,8,26-30,34-37,41,63,70H,2-3,5-7,9-25,31-32H2,1H3,(H,64,71,72)
• InChIKey: RRUWLXVQLXSVJK-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 174286125) is 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(C5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCC(N8CCCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is RRUWLXVQLXSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F4N8O4/c1-2-40-44(58)8-4-33-26-39(70)29-42(48(33)40)52-50(61)53-43(30-62-52)51(34-24-35-5-6-36(25-34)63-35)65-55(66-53)73-32-57(14-15-57)31-67-20-16-56(17-21-67)12-10-37(11-13-56)68-18-3-19-69(23-22-68)38-27-45(59)49(46(60)28-38)41-7-9-47(71)64-54(41)72/h4,8,26-30,34-37,41,63,70H,2-3,5-7,9-25,31-32H2,1H3,(H,64,71,72).

What are the key properties of 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1003.20 g/mol, XLogP of 9.58, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[[1-[[4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,4-diazepan-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 174286125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).