3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one

C116H136F3N19O14 — CID 161457151

IUPAC3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCc1ccc(-c2ccccc2)n1CC1(O)CCN(Cc2ncc[nH]c2=O)CC1.Cc1ccccc1CC(=O)C1CCN(Cc2nc3ccccc3[nH]c2=O)CC1.Cc1ccccc1OCC1(O)CCN(Cc2ncc[nH]c2=O)CC1.O=C(Cc1ccccc1F)C1CCCN(Cc2ncc[nH]c2=O)C1.O=c1[nH]ccnc1CN1CCC(O)(COc2ccccc2F)CC1.O=c1[nH]ccnc1CN1CCCCC1CCOc1ccccc1F
InChIInChI=1S/C23H25N3O2.C22H26N4O2.C18H22FN3O2.C18H20FN3O2.C18H23N3O3.C17H20FN3O3/c1-16-6-2-3-7-18(16)14-22(27)17-10-12-26(13-11-17)15-21-23(28)25-20-9-5-4-8-19(20)24-21;1-17-7-8-20(18-5-3-2-4-6-18)26(17)16-22(28)9-13-25(14-10-22)15-19-21(27)24-12-11-23-19;19-15-6-1-2-7-17(15)24-12-8-14-5-3-4-11-22(14)13-16-18(23)21-10-9-20-16;19-15-6-2-1-4-13(15)10-17(23)14-5-3-9-22(11-14)12-16-18(24)21-8-7-20-16;1-14-4-2-3-5-16(14)24-13-18(23)6-10-21(11-7-18)12-15-17(22)20-9-8-19-15;18-13-3-1-2-4-15(13)24-12-17(23)5-9-21(10-6-17)11-14-16(22)20-8-7-19-14/h2-9,17H,10-15H2,1H3,(H,25,28);2-8,11-12,28H,9-10,13-16H2,1H3,(H,24,27);1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,21,23);1-2,4,6-8,14H,3,5,9-12H2,(H,21,24);2-5,8-9,23H,6-7,10-13H2,1H3,(H,20,22);1-4,7-8,23H,5-6,9-12H2,(H,20,22)
InChIKeyWBHNZZDEBCEGHU-UHFFFAOYSA-N
MW2077.48 g/mol
LogP13.29
Rot. Bonds31

About 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one

3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one (PubChem CID 161457151) has the molecular formula C116H136F3N19O14 and a molecular weight of 2077.48 g/mol. Its IUPAC name is 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one
PubChem CID161457151
Molecular FormulaC116H136F3N19O14
Molecular Weight2077.48 g/mol
Exact Mass2076.05
IUPAC Name3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCc1ccc(-c2ccccc2)n1CC1(O)CCN(Cc2ncc[nH]c2=O)CC1.Cc1ccccc1CC(=O)C1CCN(Cc2nc3ccccc3[nH]c2=O)CC1.Cc1ccccc1OCC1(O)CCN(Cc2ncc[nH]c2=O)CC1.O=C(Cc1ccccc1F)C1CCCN(Cc2ncc[nH]c2=O)C1.O=c1[nH]ccnc1CN1CCC(O)(COc2ccccc2F)CC1.O=c1[nH]ccnc1CN1CCCCC1CCOc1ccccc1F
InChIInChI=1S/C23H25N3O2.C22H26N4O2.C18H22FN3O2.C18H20FN3O2.C18H23N3O3.C17H20FN3O3/c1-16-6-2-3-7-18(16)14-22(27)17-10-12-26(13-11-17)15-21-23(28)25-20-9-5-4-8-19(20)24-21;1-17-7-8-20(18-5-3-2-4-6-18)26(17)16-22(28)9-13-25(14-10-22)15-19-21(27)24-12-11-23-19;19-15-6-1-2-7-17(15)24-12-8-14-5-3-4-11-22(14)13-16-18(23)21-10-9-20-16;19-15-6-2-1-4-13(15)10-17(23)14-5-3-9-22(11-14)12-16-18(24)21-8-7-20-16;1-14-4-2-3-5-16(14)24-13-18(23)6-10-21(11-7-18)12-15-17(22)20-9-8-19-15;18-13-3-1-2-4-15(13)24-12-17(23)5-9-21(10-6-17)11-14-16(22)20-8-7-19-14/h2-9,17H,10-15H2,1H3,(H,25,28);2-8,11-12,28H,9-10,13-16H2,1H3,(H,24,27);1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,21,23);1-2,4,6-8,14H,3,5,9-12H2,(H,21,24);2-5,8-9,23H,6-7,10-13H2,1H3,(H,20,22);1-4,7-8,23H,5-6,9-12H2,(H,20,22)
InChIKeyWBHNZZDEBCEGHU-UHFFFAOYSA-N
XLogP13.29
TPSA421.39 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002077.48
LogP ≤ 513.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one (CID 161457151) is 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one is Cc1ccc(-c2ccccc2)n1CC1(O)CCN(Cc2ncc[nH]c2=O)CC1.Cc1ccccc1CC(=O)C1CCN(Cc2nc3ccccc3[nH]c2=O)CC1.Cc1ccccc1OCC1(O)CCN(Cc2ncc[nH]c2=O)CC1.O=C(Cc1ccccc1F)C1CCCN(Cc2ncc[nH]c2=O)C1.O=c1[nH]ccnc1CN1CCC(O)(COc2ccccc2F)CC1.O=c1[nH]ccnc1CN1CCCCC1CCOc1ccccc1F.
What is the InChIKey of 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one?
The InChIKey is WBHNZZDEBCEGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C22H26N4O2.C18H22FN3O2.C18H20FN3O2.C18H23N3O3.C17H20FN3O3/c1-16-6-2-3-7-18(16)14-22(27)17-10-12-26(13-11-17)15-21-23(28)25-20-9-5-4-8-19(20)24-21;1-17-7-8-20(18-5-3-2-4-6-18)26(17)16-22(28)9-13-25(14-10-22)15-19-21(27)24-12-11-23-19;19-15-6-1-2-7-17(15)24-12-8-14-5-3-4-11-22(14)13-16-18(23)21-10-9-20-16;19-15-6-2-1-4-13(15)10-17(23)14-5-3-9-22(11-14)12-16-18(24)21-8-7-20-16;1-14-4-2-3-5-16(14)24-13-18(23)6-10-21(11-7-18)12-15-17(22)20-9-8-19-15;18-13-3-1-2-4-15(13)24-12-17(23)5-9-21(10-6-17)11-14-16(22)20-8-7-19-14/h2-9,17H,10-15H2,1H3,(H,25,28);2-8,11-12,28H,9-10,13-16H2,1H3,(H,24,27);1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,21,23);1-2,4,6-8,14H,3,5,9-12H2,(H,21,24);2-5,8-9,23H,6-7,10-13H2,1H3,(H,20,22);1-4,7-8,23H,5-6,9-12H2,(H,20,22).
What are the key properties of 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one?
3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one has a molecular weight of 2077.48 g/mol, XLogP of 13.29, 31 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-hydroxypiperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[3-[2-(2-fluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-hydroxy-4-[(2-methyl-5-phenylpyrrol-1-yl)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[2-(2-methylphenyl)acetyl]piperidin-1-yl]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 161457151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).