3-[5-[[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H52F2N10O5 — CID 155178182

IUPAC3-[5-[[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21
InChIInChI=1S/C47H52F2N10O5/c1-55-42-25-32(10-11-40(42)59(47(55)63)41-12-13-43(60)54-46(41)62)50-16-5-3-2-4-9-44(61)57-17-14-33(15-18-57)58-28-31(26-52-58)39-27-51-38-8-6-7-34(45(38)53-39)30-23-36(48)35(37(49)24-30)29-56-19-21-64-22-20-56/h6-8,10-11,23-28,33,41,50H,2-5,9,12-22,29H2,1H3,(H,54,60,62)
InChIKeyFLLZVFLFLLQMNE-UHFFFAOYSA-N
MW874.99 g/mol
LogP6.13
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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155178182) has the molecular formula C47H52F2N10O5 and a molecular weight of 874.99 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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID155178182
Molecular FormulaC47H52F2N10O5
Molecular Weight874.99 g/mol
Exact Mass874.41
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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21
InChIInChI=1S/C47H52F2N10O5/c1-55-42-25-32(10-11-40(42)59(47(55)63)41-12-13-43(60)54-46(41)62)50-16-5-3-2-4-9-44(61)57-17-14-33(15-18-57)58-28-31(26-52-58)39-27-51-38-8-6-7-34(45(38)53-39)30-23-36(48)35(37(49)24-30)29-56-19-21-64-22-20-56/h6-8,10-11,23-28,33,41,50H,2-5,9,12-22,29H2,1H3,(H,54,60,62)
InChIKeyFLLZVFLFLLQMNE-UHFFFAOYSA-N
XLogP6.13
TPSA161.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.99
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155178182) 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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)cc21.
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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is FLLZVFLFLLQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N10O5/c1-55-42-25-32(10-11-40(42)59(47(55)63)41-12-13-43(60)54-46(41)62)50-16-5-3-2-4-9-44(61)57-17-14-33(15-18-57)58-28-31(26-52-58)39-27-51-38-8-6-7-34(45(38)53-39)30-23-36(48)35(37(49)24-30)29-56-19-21-64-22-20-56/h6-8,10-11,23-28,33,41,50H,2-5,9,12-22,29H2,1H3,(H,54,60,62).
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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 874.99 g/mol, XLogP of 6.13, 14 rotatable bonds, 2 hydrogen bond donors, and 13 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-oxoheptyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155178182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).