3-[4-[[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 155178301

IUPAC3-[4-[[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)c2cccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C47H52F2N10O5/c1-55-45-38(10-7-11-40(45)59(47(55)63)41-13-14-42(60)54-46(41)62)50-17-5-3-2-4-12-43(61)57-18-15-32(16-19-57)58-28-31(26-52-58)39-27-51-37-9-6-8-33(44(37)53-39)30-24-35(48)34(36(49)25-30)29-56-20-22-64-23-21-56/h6-11,24-28,32,41,50H,2-5,12-23,29H2,1H3,(H,54,60,62)
InChIKeyUXKINUUVNXSWFT-UHFFFAOYSA-N
MW874.99 g/mol
LogP6.13
Rot. Bonds14

About 3-[4-[[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-[4-[[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 155178301) has the molecular formula C47H52F2N10O5 and a molecular weight of 874.99 g/mol. Its IUPAC name is 3-[4-[[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-[4-[[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 CID155178301
Molecular FormulaC47H52F2N10O5
Molecular Weight874.99 g/mol
Exact Mass874.41
IUPAC Name3-[4-[[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)c2cccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C47H52F2N10O5/c1-55-45-38(10-7-11-40(45)59(47(55)63)41-13-14-42(60)54-46(41)62)50-17-5-3-2-4-12-43(61)57-18-15-32(16-19-57)58-28-31(26-52-58)39-27-51-37-9-6-8-33(44(37)53-39)30-24-35(48)34(36(49)25-30)29-56-20-22-64-23-21-56/h6-11,24-28,32,41,50H,2-5,12-23,29H2,1H3,(H,54,60,62)
InChIKeyUXKINUUVNXSWFT-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-[4-[[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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[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-[4-[[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 155178301) is 3-[4-[[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-[4-[[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-[4-[[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)c2cccc(NCCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21.
What is the InChIKey of 3-[4-[[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 UXKINUUVNXSWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N10O5/c1-55-45-38(10-7-11-40(45)59(47(55)63)41-13-14-42(60)54-46(41)62)50-17-5-3-2-4-12-43(61)57-18-15-32(16-19-57)58-28-31(26-52-58)39-27-51-37-9-6-8-33(44(37)53-39)30-24-35(48)34(36(49)25-30)29-56-20-22-64-23-21-56/h6-11,24-28,32,41,50H,2-5,12-23,29H2,1H3,(H,54,60,62).
What are the key properties of 3-[4-[[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-[4-[[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-[4-[[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 155178301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).