1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C99H62Cl3F5N16O9 — CID 160539909

About 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 160539909) has the molecular formula C99H62Cl3F5N16O9 and a molecular weight of 1821.04 g/mol. Its IUPAC name is 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
• PubChem CID: 160539909
• Molecular Formula: C99H62Cl3F5N16O9
• Molecular Weight: 1821.04 g/mol
• Exact Mass: 1818.39
• IUPAC Name: 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
• SMILES: CC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12
• InChI: InChI=1S/C20H11ClF3N3O2.C20H14ClN3O2.C20H14ClN3O.C20H12N4O2.C19H11F2N3O2/c21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;1-12(25)13-2-7-16-18-11-22-9-8-17(18)20(24-19(16)10-13)23-15-5-3-14(21)4-6-15;21-10-12-2-1-3-14(8-12)23-19-16-6-7-22-11-17(16)15-5-4-13(20(25)26)9-18(15)24-19;20-11-6-12(21)8-13(7-11)23-18-15-3-4-22-9-16(15)14-2-1-10(19(25)26)5-17(14)24-18/h1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,23,24);2-11H,1H3,(H,23,24);1-9,11H,(H,23,24)(H,25,26);1-9H,(H,23,24)(H,25,26)
• InChIKey: QWQLSYASKGZSNV-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 368.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.04
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The IUPAC name of 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 160539909) is 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The canonical SMILES for 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is CC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc12.

What is the InChIKey of 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The InChIKey is QWQLSYASKGZSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O2.C20H14ClN3O2.C20H14ClN3O.C20H12N4O2.C19H11F2N3O2/c21-16-4-2-11(8-15(16)20(22,23)24)26-18-13-5-6-25-9-14(13)12-3-1-10(19(28)29)7-17(12)27-18;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;1-12(25)13-2-7-16-18-11-22-9-8-17(18)20(24-19(16)10-13)23-15-5-3-14(21)4-6-15;21-10-12-2-1-3-14(8-12)23-19-16-6-7-22-11-17(16)15-5-4-13(20(25)26)9-18(15)24-19;20-11-6-12(21)8-13(7-11)23-18-15-3-4-22-9-16(15)14-2-1-10(19(25)26)5-17(14)24-18/h1-9H,(H,26,27)(H,28,29);2-11H,1H3,(H,23,24);2-11H,1H3,(H,23,24);1-9,11H,(H,23,24)(H,25,26);1-9H,(H,23,24)(H,25,26).

What are the key properties of 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 1821.04 g/mol, XLogP of 24.85, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;5-[4-chloro-3-(trifluoromethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-cyanoanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3,5-difluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 160539909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).