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

C46H50F2N10O5 — CID 155178115

IUPAC3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C46H50F2N10O5/c1-54-44-37(9-6-10-39(44)58(46(54)62)40-12-13-41(59)53-45(40)61)49-16-4-2-3-11-42(60)56-17-14-31(15-18-56)57-27-30(25-51-57)38-26-50-36-8-5-7-32(43(36)52-38)29-23-34(47)33(35(48)24-29)28-55-19-21-63-22-20-55/h5-10,23-27,31,40,49H,2-4,11-22,28H2,1H3,(H,53,59,61)
InChIKeyMRFDQHFMCAMELQ-UHFFFAOYSA-N
MW860.97 g/mol
LogP5.74
Rot. Bonds13

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

3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155178115) has the molecular formula C46H50F2N10O5 and a molecular weight of 860.97 g/mol. Its IUPAC name is 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID155178115
Molecular FormulaC46H50F2N10O5
Molecular Weight860.97 g/mol
Exact Mass860.39
IUPAC Name3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21
InChIInChI=1S/C46H50F2N10O5/c1-54-44-37(9-6-10-39(44)58(46(54)62)40-12-13-41(59)53-45(40)61)49-16-4-2-3-11-42(60)56-17-14-31(15-18-56)57-27-30(25-51-57)38-26-50-36-8-5-7-32(43(36)52-38)29-23-34(47)33(35(48)24-29)28-55-19-21-63-22-20-55/h5-10,23-27,31,40,49H,2-4,11-22,28H2,1H3,(H,53,59,61)
InChIKeyMRFDQHFMCAMELQ-UHFFFAOYSA-N
XLogP5.74
TPSA161.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.97
LogP ≤ 55.74
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-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]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-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155178115) is 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(NCCCCCC(=O)N3CCC(n4cc(-c5cnc6cccc(-c7cc(F)c(CN8CCOCC8)c(F)c7)c6n5)cn4)CC3)c21.
What is the InChIKey of 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is MRFDQHFMCAMELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N10O5/c1-54-44-37(9-6-10-39(44)58(46(54)62)40-12-13-41(59)53-45(40)61)49-16-4-2-3-11-42(60)56-17-14-31(15-18-56)57-27-30(25-51-57)38-26-50-36-8-5-7-32(43(36)52-38)29-23-34(47)33(35(48)24-29)28-55-19-21-63-22-20-55/h5-10,23-27,31,40,49H,2-4,11-22,28H2,1H3,(H,53,59,61).
What are the key properties of 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 860.97 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155178115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).