[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride

C139H134ClF4N11O19 — CID 163758118

IUPAC[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride
SMILESCC(C)C([NH3+])C(=O)OCC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(C)c1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1C.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1F.CCCOc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)cc1.[Cl-]
InChIInChI=1S/C31H30F3N3O5.C28H28N2O5.2C27H26N2O3.C26H23FN2O3.ClH/c1-19(2)27(35)29(40)42-18-26(38)22-12-10-21(11-13-22)17-37-25-9-4-3-8-24(25)28(39)36(30(37)41)15-14-20-6-5-7-23(16-20)31(32,33)34;1-2-17-35-23-13-9-20(10-14-23)15-16-29-27(33)24-5-3-4-6-25(24)30(28(29)34)18-21-7-11-22(12-8-21)26(32)19-31;1-3-25(30)21-13-14-22(19(2)17-21)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-3-25(30)22-14-13-21(17-19(22)2)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-2-24(30)20-13-12-19(16-22(20)27)17-29-23-11-7-6-10-21(23)25(31)28(26(29)32)15-14-18-8-4-3-5-9-18;/h3-13,16,19,27H,14-15,17-18,35H2,1-2H3;3-14,31H,2,15-19H2,1H3;2*4-14,17H,3,15-16,18H2,1-2H3;3-13,16H,2,14-15,17H2,1H3;1H
InChIKeyYUXWZSYWGLCHKI-UHFFFAOYSA-N
MW2374.10 g/mol
LogP16.78
Rot. Bonds41

About [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride

[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride (PubChem CID 163758118) has the molecular formula C139H134ClF4N11O19 and a molecular weight of 2374.10 g/mol. Its IUPAC name is [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride.

Molecular Properties

Compound Name[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride
PubChem CID163758118
Molecular FormulaC139H134ClF4N11O19
Molecular Weight2374.10 g/mol
Exact Mass2371.95
IUPAC Name[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride
SMILESCC(C)C([NH3+])C(=O)OCC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(C)c1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1C.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1F.CCCOc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)cc1.[Cl-]
InChIInChI=1S/C31H30F3N3O5.C28H28N2O5.2C27H26N2O3.C26H23FN2O3.ClH/c1-19(2)27(35)29(40)42-18-26(38)22-12-10-21(11-13-22)17-37-25-9-4-3-8-24(25)28(39)36(30(37)41)15-14-20-6-5-7-23(16-20)31(32,33)34;1-2-17-35-23-13-9-20(10-14-23)15-16-29-27(33)24-5-3-4-6-25(24)30(28(29)34)18-21-7-11-22(12-8-21)26(32)19-31;1-3-25(30)21-13-14-22(19(2)17-21)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-3-25(30)22-14-13-21(17-19(22)2)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-2-24(30)20-13-12-19(16-22(20)27)17-29-23-11-7-6-10-21(23)25(31)28(26(29)32)15-14-18-8-4-3-5-9-18;/h3-13,16,19,27H,14-15,17-18,35H2,1-2H3;3-14,31H,2,15-19H2,1H3;2*4-14,17H,3,15-16,18H2,1-2H3;3-13,16H,2,14-15,17H2,1H3;1H
InChIKeyYUXWZSYWGLCHKI-UHFFFAOYSA-N
XLogP16.78
TPSA388.75 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds41
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002374.10
LogP ≤ 516.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Analyze [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride?
The IUPAC name of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride (CID 163758118) is [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride.
What is the SMILES notation for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride?
The canonical SMILES for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride is CC(C)C([NH3+])C(=O)OCC(=O)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(C)c1.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1C.CCC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1F.CCCOc1ccc(CCn2c(=O)c3ccccc3n(Cc3ccc(C(=O)CO)cc3)c2=O)cc1.[Cl-].
What is the InChIKey of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride?
The InChIKey is YUXWZSYWGLCHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O5.C28H28N2O5.2C27H26N2O3.C26H23FN2O3.ClH/c1-19(2)27(35)29(40)42-18-26(38)22-12-10-21(11-13-22)17-37-25-9-4-3-8-24(25)28(39)36(30(37)41)15-14-20-6-5-7-23(16-20)31(32,33)34;1-2-17-35-23-13-9-20(10-14-23)15-16-29-27(33)24-5-3-4-6-25(24)30(28(29)34)18-21-7-11-22(12-8-21)26(32)19-31;1-3-25(30)21-13-14-22(19(2)17-21)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-3-25(30)22-14-13-21(17-19(22)2)18-29-24-12-8-7-11-23(24)26(31)28(27(29)32)16-15-20-9-5-4-6-10-20;1-2-24(30)20-13-12-19(16-22(20)27)17-29-23-11-7-6-10-21(23)25(31)28(26(29)32)15-14-18-8-4-3-5-9-18;/h3-13,16,19,27H,14-15,17-18,35H2,1-2H3;3-14,31H,2,15-19H2,1H3;2*4-14,17H,3,15-16,18H2,1-2H3;3-13,16H,2,14-15,17H2,1H3;1H.
What are the key properties of [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride?
[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride has a molecular weight of 2374.10 g/mol, XLogP of 16.78, 41 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium;1-[(3-fluoro-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(4-propoxyphenyl)ethyl]quinazoline-2,4-dione;1-[(2-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;1-[(3-methyl-4-propanoylphenyl)methyl]-3-(2-phenylethyl)quinazoline-2,4-dione;chloride is sourced from PubChem (CID 163758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).