3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H50F2N8O6 — CID 162670536

IUPAC3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(OCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H50F2N8O6/c48-38-22-31(23-39(49)37(38)29-54-17-20-62-21-18-54)35-6-5-7-40-45(35)52-41(26-50-40)32-25-51-57(28-32)33-13-15-55(16-14-33)44(59)8-3-1-2-4-19-63-34-10-9-30-27-56(47(61)36(30)24-34)42-11-12-43(58)53-46(42)60/h5-7,9-10,22-26,28,33,42H,1-4,8,11-21,27,29H2,(H,53,58,60)
InChIKeyBPBFVGUGJJGQPV-UHFFFAOYSA-N
MW860.96 g/mol
LogP6.22
Rot. Bonds14

About 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162670536) has the molecular formula C47H50F2N8O6 and a molecular weight of 860.96 g/mol. Its IUPAC name is 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162670536
Molecular FormulaC47H50F2N8O6
Molecular Weight860.96 g/mol
Exact Mass860.38
IUPAC Name3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(OCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H50F2N8O6/c48-38-22-31(23-39(49)37(38)29-54-17-20-62-21-18-54)35-6-5-7-40-45(35)52-41(26-50-40)32-25-51-57(28-32)33-13-15-55(16-14-33)44(59)8-3-1-2-4-19-63-34-10-9-30-27-56(47(61)36(30)24-34)42-11-12-43(58)53-46(42)60/h5-7,9-10,22-26,28,33,42H,1-4,8,11-21,27,29H2,(H,53,58,60)
InChIKeyBPBFVGUGJJGQPV-UHFFFAOYSA-N
XLogP6.22
TPSA152.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.96
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-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-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162670536) is 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(OCCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BPBFVGUGJJGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N8O6/c48-38-22-31(23-39(49)37(38)29-54-17-20-62-21-18-54)35-6-5-7-40-45(35)52-41(26-50-40)32-25-51-57(28-32)33-13-15-55(16-14-33)44(59)8-3-1-2-4-19-63-34-10-9-30-27-56(47(61)36(30)24-34)42-11-12-43(58)53-46(42)60/h5-7,9-10,22-26,28,33,42H,1-4,8,11-21,27,29H2,(H,53,58,60).
What are the key properties of 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 860.96 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162670536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).