3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H41F3N8O5 — CID 168872380

IUPAC3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC5CCN(Cc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)nc4c3F)c12
InChIInChI=1S/C45H41F3N8O5/c1-2-30-34(46)6-3-24-14-29(57)15-32(38(24)30)40-39(48)41-33(17-49-40)42(55-20-27-4-5-28(21-55)50-27)53-45(52-41)61-22-23-9-11-54(12-10-23)18-26-13-25-19-56(44(60)31(25)16-35(26)47)36-7-8-37(58)51-43(36)59/h1,3,6,13-17,23,27-28,36,50,57H,4-5,7-12,18-22H2,(H,51,58,59)/t27-,28+,36?
InChIKeyHVSZBUGELINEBP-RZTWJFHASA-N
MW830.87 g/mol
LogP4.94
Rot. Bonds8

About 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872380) has the molecular formula C45H41F3N8O5 and a molecular weight of 830.87 g/mol. Its IUPAC name is 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168872380
Molecular FormulaC45H41F3N8O5
Molecular Weight830.87 g/mol
Exact Mass830.32
IUPAC Name3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC5CCN(Cc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)nc4c3F)c12
InChIInChI=1S/C45H41F3N8O5/c1-2-30-34(46)6-3-24-14-29(57)15-32(38(24)30)40-39(48)41-33(17-49-40)42(55-20-27-4-5-28(21-55)50-27)53-45(52-41)61-22-23-9-11-54(12-10-23)18-26-13-25-19-56(44(60)31(25)16-35(26)47)36-7-8-37(58)51-43(36)59/h1,3,6,13-17,23,27-28,36,50,57H,4-5,7-12,18-22H2,(H,51,58,59)/t27-,28+,36?
InChIKeyHVSZBUGELINEBP-RZTWJFHASA-N
XLogP4.94
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.87
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872380) is 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC5CCN(Cc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)nc4c3F)c12.
What is the InChIKey of 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HVSZBUGELINEBP-RZTWJFHASA-N. The full InChI is InChI=1S/C45H41F3N8O5/c1-2-30-34(46)6-3-24-14-29(57)15-32(38(24)30)40-39(48)41-33(17-49-40)42(55-20-27-4-5-28(21-55)50-27)53-45(52-41)61-22-23-9-11-54(12-10-23)18-26-13-25-19-56(44(60)31(25)16-35(26)47)36-7-8-37(58)51-43(36)59/h1,3,6,13-17,23,27-28,36,50,57H,4-5,7-12,18-22H2,(H,51,58,59)/t27-,28+,36?.
What are the key properties of 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 830.87 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[[4-[(1S,5R)-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]oxymethyl]piperidin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).