dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C82H69BrF6K2N8O18 — CID 163872450

About dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 163872450) has the molecular formula C82H69BrF6K2N8O18 and a molecular weight of 1726.58 g/mol. Its IUPAC name is dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 163872450
• Molecular Formula: C82H69BrF6K2N8O18
• Molecular Weight: 1726.58 g/mol
• Exact Mass: 1724.31
• IUPAC Name: dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: Cc1cccc(C(=O)CBr)c1.O=C1CCc2c(Oc3ccc4c(c3)CC(C(=O)O)CO4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)CC(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)CO4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)CC(c3ncc(-c5cccc(C(F)(F)F)c5)[nH]3)CO4)ccnc2N1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C27H21F3N4O3.C27H21F3N2O6.C18H16N2O5.C9H9BrO.CH2O3.2K.H/c28-27(29,30)18-3-1-2-15(11-18)21-13-32-25(33-21)17-10-16-12-19(4-6-22(16)36-14-17)37-23-8-9-31-26-20(23)5-7-24(35)34-26;28-27(29,30)18-3-1-2-15(11-18)21(33)14-37-26(35)17-10-16-12-19(4-6-22(16)36-13-17)38-23-8-9-31-25-20(23)5-7-24(34)32-25;21-16-4-2-13-15(5-6-19-17(13)20-16)25-12-1-3-14-10(8-12)7-11(9-24-14)18(22)23;1-7-3-2-4-8(5-7)9(11)6-10;2-1-4-3;;;/h1-4,6,8-9,11-13,17H,5,7,10,14H2,(H,32,33)(H,31,34,35);1-4,6,8-9,11-12,17H,5,7,10,13-14H2,(H,31,32,34);1,3,5-6,8,11H,2,4,7,9H2,(H,22,23)(H,19,20,21);2-5H,6H2,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: DKBKEHSXWJKKAC-UHFFFAOYSA-M
• XLogP: 8.16
• TPSA: 357.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.58
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 163872450) is dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1cccc(C(=O)CBr)c1.O=C1CCc2c(Oc3ccc4c(c3)CC(C(=O)O)CO4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)CC(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)CO4)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)CC(c3ncc(-c5cccc(C(F)(F)F)c5)[nH]3)CO4)ccnc2N1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is DKBKEHSXWJKKAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21F3N4O3.C27H21F3N2O6.C18H16N2O5.C9H9BrO.CH2O3.2K.H/c28-27(29,30)18-3-1-2-15(11-18)21-13-32-25(33-21)17-10-16-12-19(4-6-22(16)36-14-17)37-23-8-9-31-26-20(23)5-7-24(35)34-26;28-27(29,30)18-3-1-2-15(11-18)21(33)14-37-26(35)17-10-16-12-19(4-6-22(16)36-13-17)38-23-8-9-31-25-20(23)5-7-24(34)32-25;21-16-4-2-13-15(5-6-19-17(13)20-16)25-12-1-3-14-10(8-12)7-11(9-24-14)18(22)23;1-7-3-2-4-8(5-7)9(11)6-10;2-1-4-3;;;/h1-4,6,8-9,11-13,17H,5,7,10,14H2,(H,32,33)(H,31,34,35);1-4,6,8-9,11-12,17H,5,7,10,13-14H2,(H,31,32,34);1,3,5-6,8,11H,2,4,7,9H2,(H,22,23)(H,19,20,21);2-5H,6H2,1H3;1,3H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 1726.58 g/mol, XLogP of 8.16, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromo-1-(3-methylphenyl)ethanone;hydride;oxido formate;6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylic acid;[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxylate;5-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 163872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).