1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone

C102H108FN19O6 — CID 158501814

About 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone

1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 158501814) has the molecular formula C102H108FN19O6 and a molecular weight of 1715.11 g/mol. Its IUPAC name is 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone
• PubChem CID: 158501814
• Molecular Formula: C102H108FN19O6
• Molecular Weight: 1715.11 g/mol
• Exact Mass: 1713.87
• IUPAC Name: 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone
• SMILES: [C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)nc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc4c(c3C)COC4=C)CC2)cc1F.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)C2CCc3cc(-n4cncn4)ccc32)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc3c(c2C)COC3=C)CC1
• InChI: InChI=1S/C27H28N6O.C27H29N3O2.C25H26FN3O2.C23H25N7O/c1-28-26-4-2-3-22-20(6-8-24(22)26)16-31-11-13-32(14-12-31)27(34)25-9-5-19-15-21(7-10-23(19)25)33-18-29-17-30-33;1-18-20(7-9-22-19(2)32-17-25(18)22)15-27(31)30-13-11-29(12-14-30)16-21-8-10-24-23(21)5-4-6-26(24)28-3;1-17-20(5-6-21-18(2)31-16-22(17)21)15-25(30)29-12-10-28(11-13-29)9-8-19-4-7-24(27-3)23(26)14-19;1-18-13-19(3-5-21(18)24-2)7-8-28-9-11-29(12-10-28)23(31)14-20-4-6-22(26-15-20)30-17-25-16-27-30/h2-4,7,10,15,17-18,20,25H,5-6,8-9,11-14,16H2;4-7,9,21H,2,8,10-17H2,1H3;4-7,14H,2,8-13,15-16H2,1H3;3-6,13,15-17H,7-12,14H2,1H3
• InChIKey: HJZGGMVEKBPUDC-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 204.41 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.11
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone (CID 158501814) is 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone is [C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)nc3)CC2)cc1C.[C-]#[N+]c1ccc(CCN2CCN(C(=O)Cc3ccc4c(c3C)COC4=C)CC2)cc1F.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)C2CCc3cc(-n4cncn4)ccc32)CC1.[C-]#[N+]c1cccc2c1CCC2CN1CCN(C(=O)Cc2ccc3c(c2C)COC3=C)CC1.

What is the InChIKey of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone?

The InChIKey is HJZGGMVEKBPUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C27H29N3O2.C25H26FN3O2.C23H25N7O/c1-28-26-4-2-3-22-20(6-8-24(22)26)16-31-11-13-32(14-12-31)27(34)25-9-5-19-15-21(7-10-23(19)25)33-18-29-17-30-33;1-18-20(7-9-22-19(2)32-17-25(18)22)15-27(31)30-13-11-29(12-14-30)16-21-8-10-24-23(21)5-4-6-26(24)28-3;1-17-20(5-6-21-18(2)31-16-22(17)21)15-25(30)29-12-10-28(11-13-29)9-8-19-4-7-24(27-3)23(26)14-19;1-18-13-19(3-5-21(18)24-2)7-8-28-9-11-29(12-10-28)23(31)14-20-4-6-22(26-15-20)30-17-25-16-27-30/h2-4,7,10,15,17-18,20,25H,5-6,8-9,11-14,16H2;4-7,9,21H,2,8,10-17H2,1H3;4-7,14H,2,8-13,15-16H2,1H3;3-6,13,15-17H,7-12,14H2,1H3.

What are the key properties of 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone?

1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 1715.11 g/mol, XLogP of 14.75, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;1-[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-(4-methyl-1-methylidene-3H-2-benzofuran-5-yl)ethanone;[4-[(4-isocyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-inden-1-yl]methanone;1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 158501814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).