1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one

C117H84F3N23O12 — CID 159482200

About 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one

1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 159482200) has the molecular formula C117H84F3N23O12 and a molecular weight of 2061.10 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 159482200
• Molecular Formula: C117H84F3N23O12
• Molecular Weight: 2061.10 g/mol
• Exact Mass: 2059.66
• IUPAC Name: 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one
• SMILES: Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(=O)[nH]c5)cc4c32)cc1C(F)(F)F.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)cc1[N+](=O)[O-].Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)cc1[N+](=O)[O-].Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1N.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16F3N3O2.C24H17N5O3.C23H17N5O3.C23H19N5O.C22H15N5O3/c1-14-2-6-18(11-20(14)25(26,27)28)31-23(33)9-5-17-13-29-21-7-3-15(10-19(21)24(17)31)16-4-8-22(32)30-12-16;1-14-2-6-18(11-21(14)29(31)32)28-23(30)9-5-17-13-26-20-7-3-15(10-19(20)24(17)28)16-4-8-22(25)27-12-16;1-14-3-6-18(10-21(14)28(30)31)27-22(29)8-5-16-11-24-20-7-4-15(9-19(20)23(16)27)17-12-25-26(2)13-17;1-14-3-6-18(10-20(14)24)28-22(29)8-5-16-11-25-21-7-4-15(9-19(21)23(16)28)17-12-26-27(2)13-17;1-13-2-5-17(9-20(13)27(29)30)26-21(28)7-4-15-10-23-19-6-3-14(8-18(19)22(15)26)16-11-24-25-12-16/h2-13H,1H3,(H,30,32);2-13H,1H3,(H2,25,27);3-13H,1-2H3;3-13H,24H2,1-2H3;2-12H,1H3,(H,24,25)
• InChIKey: LXDFUNZSVHJHRC-UHFFFAOYSA-N
• XLogP: 21.75
• TPSA: 465.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.10
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one (CID 159482200) is 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one is Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(=O)[nH]c5)cc4c32)cc1C(F)(F)F.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)cc1[N+](=O)[O-].Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)cc1[N+](=O)[O-].Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1N.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)cc1[N+](=O)[O-].

What is the InChIKey of 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one?

The InChIKey is LXDFUNZSVHJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2.C24H17N5O3.C23H17N5O3.C23H19N5O.C22H15N5O3/c1-14-2-6-18(11-20(14)25(26,27)28)31-23(33)9-5-17-13-29-21-7-3-15(10-19(21)24(17)31)16-4-8-22(32)30-12-16;1-14-2-6-18(11-21(14)29(31)32)28-23(30)9-5-17-13-26-20-7-3-15(10-19(20)24(17)28)16-4-8-22(25)27-12-16;1-14-3-6-18(10-21(14)28(30)31)27-22(29)8-5-16-11-24-20-7-4-15(9-19(20)23(16)27)17-12-25-26(2)13-17;1-14-3-6-18(10-20(14)24)28-22(29)8-5-16-11-25-21-7-4-15(9-19(21)23(16)28)17-12-26-27(2)13-17;1-13-2-5-17(9-20(13)27(29)30)26-21(28)7-4-15-10-23-19-6-3-14(8-18(19)22(15)26)16-11-24-25-12-16/h2-13H,1H3,(H,30,32);2-13H,1H3,(H2,25,27);3-13H,1-2H3;3-13H,24H2,1-2H3;2-12H,1H3,(H,24,25).

What are the key properties of 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one?

1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 2061.10 g/mol, XLogP of 21.75, 13 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-4-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-(4-methyl-3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-methyl-3-nitrophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-methyl-3-(trifluoromethyl)phenyl]-9-(6-oxo-1H-pyridin-3-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 159482200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).