5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one

C101H107F2N13O14 — CID 160942001

IUPAC5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one
SMILESCOc1c(F)c(C)cc(F)c1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc(C)c1C#N.Cc1ccc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)nc1C.O=C(Cc1ccc(-n2cncn2)cc1)N1CCN(CCc2ccc3c(=O)oc4ccccc4c3c2)CC1
InChIInChI=1S/C29H27N5O3.C25H27N3O4.C24H26F2N2O4.C23H27N3O3/c35-28(18-21-5-8-23(9-6-21)34-20-30-19-31-34)33-15-13-32(14-16-33)12-11-22-7-10-25-26(17-22)24-3-1-2-4-27(24)37-29(25)36;1-17-11-19(13-23(31-2)22(17)15-26)14-24(29)28-9-7-27(8-10-28)6-5-18-3-4-21-20(12-18)16-32-25(21)30;1-15-11-20(25)19(23(31-2)22(15)26)13-21(29)28-9-7-27(8-10-28)6-5-16-3-4-18-17(12-16)14-32-24(18)30;1-16-3-5-20(24-17(16)2)14-22(27)26-11-9-25(10-12-26)8-7-18-4-6-21-19(13-18)15-29-23(21)28/h1-10,17,19-20H,11-16,18H2;3-4,11-13H,5-10,14,16H2,1-2H3;3-4,11-12H,5-10,13-14H2,1-2H3;3-6,13H,7-12,14-15H2,1-2H3
InChIKeySUPYAOZSKTXFRW-UHFFFAOYSA-N
MW1765.04 g/mol
LogP11.11
Rot. Bonds23

About 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one

5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one (PubChem CID 160942001) has the molecular formula C101H107F2N13O14 and a molecular weight of 1765.04 g/mol. Its IUPAC name is 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one.

Molecular Properties

Compound Name5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one
PubChem CID160942001
Molecular FormulaC101H107F2N13O14
Molecular Weight1765.04 g/mol
Exact Mass1763.80
IUPAC Name5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one
SMILESCOc1c(F)c(C)cc(F)c1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc(C)c1C#N.Cc1ccc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)nc1C.O=C(Cc1ccc(-n2cncn2)cc1)N1CCN(CCc2ccc3c(=O)oc4ccccc4c3c2)CC1
InChIInChI=1S/C29H27N5O3.C25H27N3O4.C24H26F2N2O4.C23H27N3O3/c35-28(18-21-5-8-23(9-6-21)34-20-30-19-31-34)33-15-13-32(14-16-33)12-11-22-7-10-25-26(17-22)24-3-1-2-4-27(24)37-29(25)36;1-17-11-19(13-23(31-2)22(17)15-26)14-24(29)28-9-7-27(8-10-28)6-5-18-3-4-21-20(12-18)16-32-25(21)30;1-15-11-20(25)19(23(31-2)22(15)26)13-21(29)28-9-7-27(8-10-28)6-5-16-3-4-18-17(12-16)14-32-24(18)30;1-16-3-5-20(24-17(16)2)14-22(27)26-11-9-25(10-12-26)8-7-18-4-6-21-19(13-18)15-29-23(21)28/h1-10,17,19-20H,11-16,18H2;3-4,11-13H,5-10,14,16H2,1-2H3;3-4,11-12H,5-10,13-14H2,1-2H3;3-6,13H,7-12,14-15H2,1-2H3
InChIKeySUPYAOZSKTXFRW-UHFFFAOYSA-N
XLogP11.11
TPSA289.16 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001765.04
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one with MolForge

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Related Compounds

5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 158162167
2-methoxy-5-[2-[1-oxo-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-4-yl]cyclopropyl]-4-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 123144475

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one?
The IUPAC name of 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one (CID 160942001) is 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one.
What is the SMILES notation for 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one?
The canonical SMILES for 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one is COc1c(F)c(C)cc(F)c1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc(C)c1C#N.Cc1ccc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)nc1C.O=C(Cc1ccc(-n2cncn2)cc1)N1CCN(CCc2ccc3c(=O)oc4ccccc4c3c2)CC1.
What is the InChIKey of 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one?
The InChIKey is SUPYAOZSKTXFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3.C25H27N3O4.C24H26F2N2O4.C23H27N3O3/c35-28(18-21-5-8-23(9-6-21)34-20-30-19-31-34)33-15-13-32(14-16-33)12-11-22-7-10-25-26(17-22)24-3-1-2-4-27(24)37-29(25)36;1-17-11-19(13-23(31-2)22(17)15-26)14-24(29)28-9-7-27(8-10-28)6-5-18-3-4-21-20(12-18)16-32-25(21)30;1-15-11-20(25)19(23(31-2)22(15)26)13-21(29)28-9-7-27(8-10-28)6-5-16-3-4-18-17(12-16)14-32-24(18)30;1-16-3-5-20(24-17(16)2)14-22(27)26-11-9-25(10-12-26)8-7-18-4-6-21-19(13-18)15-29-23(21)28/h1-10,17,19-20H,11-16,18H2;3-4,11-13H,5-10,14,16H2,1-2H3;3-4,11-12H,5-10,13-14H2,1-2H3;3-6,13H,7-12,14-15H2,1-2H3.
What are the key properties of 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one?
5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one has a molecular weight of 1765.04 g/mol, XLogP of 11.11, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(3,6-difluoro-2-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(5,6-dimethyl-2-pyridinyl)acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;2-methoxy-6-methyl-4-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]benzonitrile;9-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzo[c]chromen-6-one is sourced from PubChem (CID 160942001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).