7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C98H103FN22O9 — CID 158451908

About 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 158451908) has the molecular formula C98H103FN22O9 and a molecular weight of 1752.04 g/mol. Its IUPAC name is 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 158451908
• Molecular Formula: C98H103FN22O9
• Molecular Weight: 1752.04 g/mol
• Exact Mass: 1750.83
• IUPAC Name: 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: COc1ccc(C#N)cc1CCN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)cc(F)c21.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1
• InChI: InChI=1S/C25H26N6O.C25H27N5O3.C24H24FN5O3.C24H26N6O2/c1-26-24-4-2-3-22-20(7-10-23(22)24)16-29-11-13-30(14-12-29)25(32)15-19-5-8-21(9-6-19)31-18-27-17-28-31;1-18-20(4-7-22-23(18)15-33-25(22)32)8-9-28-10-12-29(13-11-28)24(31)14-19-2-5-21(6-3-19)30-17-26-16-27-30;25-21-12-18(11-19-14-33-24(32)23(19)21)5-6-28-7-9-29(10-8-28)22(31)13-17-1-3-20(4-2-17)30-16-26-15-27-30;1-32-23-7-4-20(16-25)14-21(23)8-9-28-10-12-29(13-11-28)24(31)15-19-2-5-22(6-3-19)30-18-26-17-27-30/h2-6,8-9,17-18,20H,7,10-16H2;2-7,16-17H,8-15H2,1H3;1-4,11-12,15-16H,5-10,13-14H2;2-7,14,17-18H,8-13,15H2,1H3
• InChIKey: HECGIZLFAWTXPF-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 307.02 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.04
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 158451908) is 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is COc1ccc(C#N)cc1CCN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3)cc(F)c21.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.

What is the InChIKey of 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is HECGIZLFAWTXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O.C25H27N5O3.C24H24FN5O3.C24H26N6O2/c1-26-24-4-2-3-22-20(7-10-23(22)24)16-29-11-13-30(14-12-29)25(32)15-19-5-8-21(9-6-19)31-18-27-17-28-31;1-18-20(4-7-22-23(18)15-33-25(22)32)8-9-28-10-12-29(13-11-28)24(31)14-19-2-5-21(6-3-19)30-17-26-16-27-30;25-21-12-18(11-19-14-33-24(32)23(19)21)5-6-28-7-9-29(10-8-28)22(31)13-17-1-3-20(4-2-17)30-16-26-15-27-30;1-32-23-7-4-20(16-25)14-21(23)8-9-28-10-12-29(13-11-28)24(31)15-19-2-5-22(6-3-19)30-18-26-17-27-30/h2-6,8-9,17-18,20H,7,10-16H2;2-7,16-17H,8-15H2,1H3;1-4,11-12,15-16H,5-10,13-14H2;2-7,14,17-18H,8-13,15H2,1H3.

What are the key properties of 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1752.04 g/mol, XLogP of 9.49, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;4-methoxy-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;4-methyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 158451908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).