3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

C127H98ClF6N15O17 — CID 160531313

IUPAC3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2.O=C(O)c1ccc2nc(-c3ccc(CO)cc3)c(N3CCCc4cc(Cl)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C27H23N3O5.C26H20FN3O4.C25H20ClN3O3.C25H18F3N3O3.C24H17F2N3O2/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26;27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25;26-19-8-10-22-17(12-19)2-1-11-29(22)24-23(16-5-3-15(14-30)4-6-16)27-20-9-7-18(25(31)32)13-21(20)28-24;26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31;25-17-6-3-14(4-7-17)22-23(28-20-13-16(24(30)31)5-9-19(20)27-22)29-11-1-2-15-12-18(26)8-10-21(15)29/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32);3-8,12-14H,1-2,9-11H2,(H,31,32);3-10,12-13,30H,1-2,11,14H2,(H,31,32);3-10,12-13,25H,1-2,11H2,(H,32,33);3-10,12-13H,1-2,11H2,(H,30,31)
InChIKeyQVOPONOSUPKXKN-UHFFFAOYSA-N
MW2255.71 g/mol
LogP26.25
Rot. Bonds19

About 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid

3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (PubChem CID 160531313) has the molecular formula C127H98ClF6N15O17 and a molecular weight of 2255.71 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
PubChem CID160531313
Molecular FormulaC127H98ClF6N15O17
Molecular Weight2255.71 g/mol
Exact Mass2253.69
IUPAC Name3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
SMILESCOc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2.O=C(O)c1ccc2nc(-c3ccc(CO)cc3)c(N3CCCc4cc(Cl)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1
InChIInChI=1S/C27H23N3O5.C26H20FN3O4.C25H20ClN3O3.C25H18F3N3O3.C24H17F2N3O2/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26;27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25;26-19-8-10-22-17(12-19)2-1-11-29(22)24-23(16-5-3-15(14-30)4-6-16)27-20-9-7-18(25(31)32)13-21(20)28-24;26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31;25-17-6-3-14(4-7-17)22-23(28-20-13-16(24(30)31)5-9-19(20)27-22)29-11-1-2-15-12-18(26)8-10-21(15)29/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32);3-8,12-14H,1-2,9-11H2,(H,31,32);3-10,12-13,30H,1-2,11,14H2,(H,31,32);3-10,12-13,25H,1-2,11H2,(H,32,33);3-10,12-13H,1-2,11H2,(H,30,31)
InChIKeyQVOPONOSUPKXKN-UHFFFAOYSA-N
XLogP26.25
TPSA407.21 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms166
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.71
LogP ≤ 526.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid (CID 160531313) is 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is COc1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OCCO2.O=C(O)c1ccc2nc(-c3ccc(CO)cc3)c(N3CCCc4cc(Cl)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc(OC(F)F)ccc43)nc2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4cc(F)ccc43)nc2c1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
The InChIKey is QVOPONOSUPKXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5.C26H20FN3O4.C25H20ClN3O3.C25H18F3N3O3.C24H17F2N3O2/c1-33-19-6-8-22-16(13-19)3-2-10-30(22)26-25(17-5-9-23-24(15-17)35-12-11-34-23)28-20-7-4-18(27(31)32)14-21(20)29-26;27-18-5-7-21-15(12-18)2-1-9-30(21)25-24(16-4-8-22-23(14-16)34-11-10-33-22)28-19-6-3-17(26(31)32)13-20(19)29-25;26-19-8-10-22-17(12-19)2-1-11-29(22)24-23(16-5-3-15(14-30)4-6-16)27-20-9-7-18(25(31)32)13-21(20)28-24;26-17-6-3-14(4-7-17)22-23(30-20-13-16(24(32)33)5-9-19(20)29-22)31-11-1-2-15-12-18(34-25(27)28)8-10-21(15)31;25-17-6-3-14(4-7-17)22-23(28-20-13-16(24(30)31)5-9-19(20)27-22)29-11-1-2-15-12-18(26)8-10-21(15)29/h4-9,13-15H,2-3,10-12H2,1H3,(H,31,32);3-8,12-14H,1-2,9-11H2,(H,31,32);3-10,12-13,30H,1-2,11,14H2,(H,31,32);3-10,12-13,25H,1-2,11H2,(H,32,33);3-10,12-13H,1-2,11H2,(H,30,31).
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid?
3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid has a molecular weight of 2255.71 g/mol, XLogP of 26.25, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(hydroxymethyl)phenyl]quinoxaline-6-carboxylic acid;3-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)quinoxaline-6-carboxylic acid;3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 160531313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).