1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one

C₁₁₃H₇₈F₈N₂₀O₅ — CID 161027617

About 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one

1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 161027617) has the molecular formula C₁₁₃H₇₈F₈N₂₀O₅ and a molecular weight of 1947.99 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 161027617
• Molecular Formula: C₁₁₃H₇₈F₈N₂₀O₅
• Molecular Weight: 1947.99 g/mol
• Exact Mass: 1946.63
• IUPAC Name: 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: Cc1cc(F)ccc1-n1c(=O)ccc2cnc3ccc(-c4cn[nH]c4)cc3c21.Cc1cc(F)ccc1-n1c(=O)ccc2cnc3ccc(-c4cn[nH]c4)cc3c21.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1
• InChI: InChI=1S/C24H20N4O.C23H14F4N4O.C22H14F2N4O.2C22H15FN4O/c1-15-4-6-20(10-16(15)2)28-23(29)9-5-18-12-25-22-8-7-19(11-21(22)24(18)28)27-13-17(3)26-14-27;1-13-11-30(12-29-13)15-4-6-20-17(8-15)22-14(10-28-20)2-7-21(32)31(22)16-3-5-19(24)18(9-16)23(25,26)27;1-13-11-27(12-26-13)15-4-6-20-17(8-15)22-14(10-25-20)2-7-21(29)28(22)16-3-5-18(23)19(24)9-16;2*1-13-8-17(23)4-6-20(13)27-21(28)7-3-15-10-24-19-5-2-14(9-18(19)22(15)27)16-11-25-26-12-16/h4-14H,1-3H3;2-12H,1H3;2-12H,1H3;2*2-12H,1H3,(H,25,26)
• InChIKey: TZEUCWCPKWHTRE-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 285.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.99
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one (CID 161027617) is 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(F)ccc1-n1c(=O)ccc2cnc3ccc(-c4cn[nH]c4)cc3c21.Cc1cc(F)ccc1-n1c(=O)ccc2cnc3ccc(-c4cn[nH]c4)cc3c21.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.Cc1cn(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1.

What is the InChIKey of 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is TZEUCWCPKWHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O.C23H14F4N4O.C22H14F2N4O.2C22H15FN4O/c1-15-4-6-20(10-16(15)2)28-23(29)9-5-18-12-25-22-8-7-19(11-21(22)24(18)28)27-13-17(3)26-14-27;1-13-11-30(12-29-13)15-4-6-20-17(8-15)22-14(10-28-20)2-7-21(32)31(22)16-3-5-19(24)18(9-16)23(25,26)27;1-13-11-27(12-26-13)15-4-6-20-17(8-15)22-14(10-25-20)2-7-21(29)28(22)16-3-5-18(23)19(24)9-16;2*1-13-8-17(23)4-6-20(13)27-21(28)7-3-15-10-24-19-5-2-14(9-18(19)22(15)27)16-11-25-26-12-16/h4-14H,1-3H3;2-12H,1H3;2-12H,1H3;2*2-12H,1H3,(H,25,26).

What are the key properties of 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one?

1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1947.99 g/mol, XLogP of 22.91, 10 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one;bis(1-(4-fluoro-2-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one);1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(4-methylimidazol-1-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 161027617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161027617 — identifiers, structure, computed properties (public domain)

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