2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone

C43H46F2N8O5 — CID 168999915

IUPAC2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(CC(=O)N7CCCC7C)on6)CC5)nc4c3F)c12
InChIInChI=1S/C43H46F2N8O5/c1-3-32-35(44)9-6-27-17-30(54)18-33(38(27)32)40-39(45)41-34(21-46-40)42(52-22-28-7-8-29(23-52)47-28)49-43(48-41)56-16-15-51-13-10-26(11-14-51)24-57-36-19-31(58-50-36)20-37(55)53-12-4-5-25(53)2/h1,6,9,17-19,21,25-26,28-29,47,54H,4-5,7-8,10-16,20,22-24H2,2H3
InChIKeySLSGLOCTWCSMOF-UHFFFAOYSA-N
MW792.89 g/mol
LogP5.46
Rot. Bonds11

About 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone

2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone (PubChem CID 168999915) has the molecular formula C43H46F2N8O5 and a molecular weight of 792.89 g/mol. Its IUPAC name is 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
PubChem CID168999915
Molecular FormulaC43H46F2N8O5
Molecular Weight792.89 g/mol
Exact Mass792.36
IUPAC Name2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(CC(=O)N7CCCC7C)on6)CC5)nc4c3F)c12
InChIInChI=1S/C43H46F2N8O5/c1-3-32-35(44)9-6-27-17-30(54)18-33(38(27)32)40-39(45)41-34(21-46-40)42(52-22-28-7-8-29(23-52)47-28)49-43(48-41)56-16-15-51-13-10-26(11-14-51)24-57-36-19-31(58-50-36)20-37(55)53-12-4-5-25(53)2/h1,6,9,17-19,21,25-26,28-29,47,54H,4-5,7-8,10-16,20,22-24H2,2H3
InChIKeySLSGLOCTWCSMOF-UHFFFAOYSA-N
XLogP5.46
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone (CID 168999915) is 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(CC(=O)N7CCCC7C)on6)CC5)nc4c3F)c12.
What is the InChIKey of 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
The InChIKey is SLSGLOCTWCSMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N8O5/c1-3-32-35(44)9-6-27-17-30(54)18-33(38(27)32)40-39(45)41-34(21-46-40)42(52-22-28-7-8-29(23-52)47-28)49-43(48-41)56-16-15-51-13-10-26(11-14-51)24-57-36-19-31(58-50-36)20-37(55)53-12-4-5-25(53)2/h1,6,9,17-19,21,25-26,28-29,47,54H,4-5,7-8,10-16,20,22-24H2,2H3.
What are the key properties of 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone?
2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone has a molecular weight of 792.89 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[2-[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]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 168999915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).