2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate

C163H206BF7N12O15S — CID 157331296

IUPAC2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate
SMILESC.C.C.C.C.C.C.C.CCC(CF)Oc1cc(-c2ccc(N(CC)CC)cc2)nc2ccccc12.CCN(CC)c1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1.CCN(CC)c1ccc(-c2cc(OC(CO)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCC(O)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCc3ccccc3)c3ccccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=S(=O)(Oc1cc(OCc2ccccc2)c2ccccc2n1)C(F)(F)F.OC(CF)COCc1ccccc1
InChIInChI=1S/C26H26N2O.C23H27FN2O.2C22H25FN2O2.C19H20N2O.C17H12F3NO4S.C16H26BNO2.C10H13FO2.8CH4/c1-3-28(4-2)22-16-14-21(15-17-22)25-18-26(23-12-8-9-13-24(23)27-25)29-19-20-10-6-5-7-11-20;1-4-19(16-24)27-23-15-22(25-21-10-8-7-9-20(21)23)17-11-13-18(14-12-17)26(5-2)6-3;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-15-18(26)14-23)19-7-5-6-8-20(19)24-21;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-18(14-23)15-26)19-7-5-6-8-20(19)24-21;1-3-21(4-2)15-11-9-14(10-12-15)18-13-19(22)16-7-5-6-8-17(16)20-18;18-17(19,20)26(22,23)25-16-10-15(13-8-4-5-9-14(13)21-16)24-11-12-6-2-1-3-7-12;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;11-6-10(12)8-13-7-9-4-2-1-3-5-9;;;;;;;;/h5-18H,3-4,19H2,1-2H3;7-15,19H,4-6,16H2,1-3H3;2*5-13,18,26H,3-4,14-15H2,1-2H3;5-13H,3-4H2,1-2H3,(H,20,22);1-10H,11H2;9-12H,7-8H2,1-6H3;1-5,10,12H,6-8H2;8*1H4
InChIKeyBFHVFOAFLAYMHT-UHFFFAOYSA-N
MW2749.37 g/mol
LogP38.65
Rot. Bonds49

About 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate

2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 157331296) has the molecular formula C163H206BF7N12O15S and a molecular weight of 2749.37 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate
PubChem CID157331296
Molecular FormulaC163H206BF7N12O15S
Molecular Weight2749.37 g/mol
Exact Mass2747.54
IUPAC Name2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate
SMILESC.C.C.C.C.C.C.C.CCC(CF)Oc1cc(-c2ccc(N(CC)CC)cc2)nc2ccccc12.CCN(CC)c1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1.CCN(CC)c1ccc(-c2cc(OC(CO)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCC(O)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCc3ccccc3)c3ccccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=S(=O)(Oc1cc(OCc2ccccc2)c2ccccc2n1)C(F)(F)F.OC(CF)COCc1ccccc1
InChIInChI=1S/C26H26N2O.C23H27FN2O.2C22H25FN2O2.C19H20N2O.C17H12F3NO4S.C16H26BNO2.C10H13FO2.8CH4/c1-3-28(4-2)22-16-14-21(15-17-22)25-18-26(23-12-8-9-13-24(23)27-25)29-19-20-10-6-5-7-11-20;1-4-19(16-24)27-23-15-22(25-21-10-8-7-9-20(21)23)17-11-13-18(14-12-17)26(5-2)6-3;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-15-18(26)14-23)19-7-5-6-8-20(19)24-21;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-18(14-23)15-26)19-7-5-6-8-20(19)24-21;1-3-21(4-2)15-11-9-14(10-12-15)18-13-19(22)16-7-5-6-8-17(16)20-18;18-17(19,20)26(22,23)25-16-10-15(13-8-4-5-9-14(13)21-16)24-11-12-6-2-1-3-7-12;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;11-6-10(12)8-13-7-9-4-2-1-3-5-9;;;;;;;;/h5-18H,3-4,19H2,1-2H3;7-15,19H,4-6,16H2,1-3H3;2*5-13,18,26H,3-4,14-15H2,1-2H3;5-13H,3-4H2,1-2H3,(H,20,22);1-10H,11H2;9-12H,7-8H2,1-6H3;1-5,10,12H,6-8H2;8*1H4
InChIKeyBFHVFOAFLAYMHT-UHFFFAOYSA-N
XLogP38.65
TPSA294.65 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002749.37
LogP ≤ 538.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate 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 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate (CID 157331296) is 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate is C.C.C.C.C.C.C.C.CCC(CF)Oc1cc(-c2ccc(N(CC)CC)cc2)nc2ccccc12.CCN(CC)c1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1.CCN(CC)c1ccc(-c2cc(OC(CO)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCC(O)CF)c3ccccc3n2)cc1.CCN(CC)c1ccc(-c2cc(OCc3ccccc3)c3ccccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=S(=O)(Oc1cc(OCc2ccccc2)c2ccccc2n1)C(F)(F)F.OC(CF)COCc1ccccc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is BFHVFOAFLAYMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O.C23H27FN2O.2C22H25FN2O2.C19H20N2O.C17H12F3NO4S.C16H26BNO2.C10H13FO2.8CH4/c1-3-28(4-2)22-16-14-21(15-17-22)25-18-26(23-12-8-9-13-24(23)27-25)29-19-20-10-6-5-7-11-20;1-4-19(16-24)27-23-15-22(25-21-10-8-7-9-20(21)23)17-11-13-18(14-12-17)26(5-2)6-3;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-15-18(26)14-23)19-7-5-6-8-20(19)24-21;1-3-25(4-2)17-11-9-16(10-12-17)21-13-22(27-18(14-23)15-26)19-7-5-6-8-20(19)24-21;1-3-21(4-2)15-11-9-14(10-12-15)18-13-19(22)16-7-5-6-8-17(16)20-18;18-17(19,20)26(22,23)25-16-10-15(13-8-4-5-9-14(13)21-16)24-11-12-6-2-1-3-7-12;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;11-6-10(12)8-13-7-9-4-2-1-3-5-9;;;;;;;;/h5-18H,3-4,19H2,1-2H3;7-15,19H,4-6,16H2,1-3H3;2*5-13,18,26H,3-4,14-15H2,1-2H3;5-13H,3-4H2,1-2H3,(H,20,22);1-10H,11H2;9-12H,7-8H2,1-6H3;1-5,10,12H,6-8H2;8*1H4.
What are the key properties of 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate?
2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 2749.37 g/mol, XLogP of 38.65, 49 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-1H-quinolin-4-one;1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol;2-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[4-(1-fluorobutan-2-yloxy)quinolin-2-yl]aniline;N,N-diethyl-4-(4-phenylmethoxyquinolin-2-yl)aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;methane;(4-phenylmethoxyquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 157331296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).