1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C99H100F3N25O9 — CID 161179680

About 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 161179680) has the molecular formula C99H100F3N25O9 and a molecular weight of 1841.05 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 161179680
• Molecular Formula: C99H100F3N25O9
• Molecular Weight: 1841.05 g/mol
• Exact Mass: 1839.81
• IUPAC Name: 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: O=C1OCc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cncn6)ccc54)CC3)ccc21.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cn2)CC1.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1
• InChI: InChI=1S/C26H27N5O3.C25H25FN6O2.2C24H24FN7O2/c32-25(24-5-2-19-14-21(3-6-22(19)24)31-17-27-16-28-31)30-11-9-29(10-12-30)8-7-18-1-4-23-20(13-18)15-34-26(23)33;1-27-25-21-8-13-34-23(20(21)6-7-22(25)26)15-30-9-11-31(12-10-30)24(33)14-18-2-4-19(5-3-18)32-17-28-16-29-32;1-26-24-19-6-11-34-21(18(19)3-4-20(24)25)14-30-7-9-31(10-8-30)23(33)12-17-2-5-22(28-13-17)32-16-27-15-29-32;1-26-24-20-6-11-34-22(19(20)4-5-21(24)25)14-30-7-9-31(10-8-30)23(33)12-17-2-3-18(13-28-17)32-16-27-15-29-32/h1,3-4,6,13-14,16-17,24H,2,5,7-12,15H2;2-7,16-17,23H,8-15H2;2-5,13,15-16,21H,6-12,14H2;2-5,13,15-16,22H,6-12,14H2
• InChIKey: USGXIHCRJOMYSO-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 309.89 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.05
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 161179680) is 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(CCN3CCN(C(=O)C4CCc5cc(-n6cncn6)ccc54)CC3)ccc21.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)cn2)CC1.[C-]#[N+]c1c(F)ccc2c1CCOC2CN1CCN(C(=O)Cc2ccc(-n3cncn3)nc2)CC1.

What is the InChIKey of 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is USGXIHCRJOMYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C25H25FN6O2.2C24H24FN7O2/c32-25(24-5-2-19-14-21(3-6-22(19)24)31-17-27-16-28-31)30-11-9-29(10-12-30)8-7-18-1-4-23-20(13-18)15-34-26(23)33;1-27-25-21-8-13-34-23(20(21)6-7-22(25)26)15-30-9-11-31(12-10-30)24(33)14-18-2-4-19(5-3-18)32-17-28-16-29-32;1-26-24-19-6-11-34-21(18(19)3-4-20(24)25)14-30-7-9-31(10-8-30)23(33)12-17-2-5-22(28-13-17)32-16-27-15-29-32;1-26-24-20-6-11-34-22(19(20)4-5-21(24)25)14-30-7-9-31(10-8-30)23(33)12-17-2-3-18(13-28-17)32-16-27-15-29-32/h1,3-4,6,13-14,16-17,24H,2,5,7-12,15H2;2-7,16-17,23H,8-15H2;2-5,13,15-16,21H,6-12,14H2;2-5,13,15-16,22H,6-12,14H2.

What are the key properties of 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1841.05 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[5-(1,2,4-triazol-1-yl)-2-pyridinyl]ethanone;1-[4-[(6-fluoro-5-isocyano-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazin-1-yl]-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethanone;5-[2-[4-[5-(1,2,4-triazol-1-yl)-2,3-dihydro-1H-indene-1-carbonyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 161179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).