1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C92H64Cl2F3N17O7 — CID 157482182

IUPAC1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIInChI=1S/C21H17N3O2.C20H14ClN3O.C19H12F2N4O.C19H13FN4O.C13H8ClN3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14;1-12(25)13-5-6-16-18-11-22-8-7-17(18)20(24-19(16)9-13)23-15-4-2-3-14(21)10-15;1-10(26)11-2-3-15-16-8-22-9-23-18(16)19(25-17(15)4-11)24-14-6-12(20)5-13(21)7-14;1-11(25)12-5-6-15-16-9-21-10-22-18(16)19(24-17(15)7-12)23-14-4-2-3-13(20)8-14;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26);2-11H,1H3,(H,23,24);2-9H,1H3,(H,24,25);2-10H,1H3,(H,23,24);2-6H,1H3
InChIKeyBWHBZCDPVANHHH-UHFFFAOYSA-N
MW1647.54 g/mol
LogP20.80
Rot. Bonds15

About 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid

1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 157482182) has the molecular formula C92H64Cl2F3N17O7 and a molecular weight of 1647.54 g/mol. Its IUPAC name is 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID157482182
Molecular FormulaC92H64Cl2F3N17O7
Molecular Weight1647.54 g/mol
Exact Mass1645.45
IUPAC Name1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIInChI=1S/C21H17N3O2.C20H14ClN3O.C19H12F2N4O.C19H13FN4O.C13H8ClN3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14;1-12(25)13-5-6-16-18-11-22-8-7-17(18)20(24-19(16)9-13)23-15-4-2-3-14(21)10-15;1-10(26)11-2-3-15-16-8-22-9-23-18(16)19(25-17(15)4-11)24-14-6-12(20)5-13(21)7-14;1-11(25)12-5-6-15-16-9-21-10-22-18(16)19(24-17(15)7-12)23-14-4-2-3-13(20)8-14;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26);2-11H,1H3,(H,23,24);2-9H,1H3,(H,24,25);2-10H,1H3,(H,23,24);2-6H,1H3
InChIKeyBWHBZCDPVANHHH-UHFFFAOYSA-N
XLogP20.80
TPSA330.50 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001647.54
LogP ≤ 520.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

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Related Compounds

5-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
5-(3-Chloroanilino)-3-methylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316958
5-(3-Chloroanilino)-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316959
5-(3-Chloroanilino)-3-(propan-2-ylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319611
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897
5-(3-Chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323574
5-(3-Chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324881
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324882
5-(3-Chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320898
3-[(3-Amino-3-oxopropyl)amino]-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664052

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 157482182) is 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid is CC(=O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12.COC(=O)c1ccc2c(c1)nc(Cl)c1ncncc12.O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12.
What is the InChIKey of 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is BWHBZCDPVANHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.C20H14ClN3O.C19H12F2N4O.C19H13FN4O.C13H8ClN3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14;1-12(25)13-5-6-16-18-11-22-8-7-17(18)20(24-19(16)9-13)23-15-4-2-3-14(21)10-15;1-10(26)11-2-3-15-16-8-22-9-23-18(16)19(25-17(15)4-11)24-14-6-12(20)5-13(21)7-14;1-11(25)12-5-6-15-16-9-21-10-22-18(16)19(24-17(15)7-12)23-14-4-2-3-13(20)8-14;1-19-13(18)7-2-3-8-9-5-15-6-16-11(9)12(14)17-10(8)4-7/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26);2-11H,1H3,(H,23,24);2-9H,1H3,(H,24,25);2-10H,1H3,(H,23,24);2-6H,1H3.
What are the key properties of 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 1647.54 g/mol, XLogP of 20.80, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-[5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;methyl 5-chloropyrimido[4,5-c]quinoline-8-carboxylate;5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 157482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).