6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

C57H51BrClF6N11O3 — CID 145475425

About 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one

6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (PubChem CID 145475425) has the molecular formula C57H51BrClF6N11O3 and a molecular weight of 1167.45 g/mol. Its IUPAC name is 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
• PubChem CID: 145475425
• Molecular Formula: C57H51BrClF6N11O3
• Molecular Weight: 1167.45 g/mol
• Exact Mass: 1165.30
• IUPAC Name: 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
• SMILES: CC.CC.CC(C)C(Nc1nc2cc[nH]c(=O)c2c2cnccc12)C(F)(F)F.O=c1[nH]ccc2nc(NC(c3ccccc3Cl)C(F)(F)F)c3ccncc3c12.O=c1[nH]ccc2nc(Nc3ccccc3)c3ccc(Br)cc3c12
• InChI: InChI=1S/C19H12ClF3N4O.C18H12BrN3O.C16H15F3N4O.2C2H6/c20-13-4-2-1-3-11(13)16(19(21,22)23)27-17-10-5-7-24-9-12(10)15-14(26-17)6-8-25-18(15)28;19-11-6-7-13-14(10-11)16-15(8-9-20-18(16)23)22-17(13)21-12-4-2-1-3-5-12;1-8(2)13(16(17,18)19)23-14-9-3-5-20-7-10(9)12-11(22-14)4-6-21-15(12)24;2*1-2/h1-9,16H,(H,25,28)(H,26,27);1-10H,(H,20,23)(H,21,22);3-8,13H,1-2H3,(H,21,24)(H,22,23);2*1-2H3
• InChIKey: ZJCLEZURVQAPKS-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 199.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.45
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?

The IUPAC name of 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one (CID 145475425) is 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one.

What is the SMILES notation for 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?

The canonical SMILES for 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is CC.CC.CC(C)C(Nc1nc2cc[nH]c(=O)c2c2cnccc12)C(F)(F)F.O=c1[nH]ccc2nc(NC(c3ccccc3Cl)C(F)(F)F)c3ccncc3c12.O=c1[nH]ccc2nc(Nc3ccccc3)c3ccc(Br)cc3c12.

What is the InChIKey of 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?

The InChIKey is ZJCLEZURVQAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O.C18H12BrN3O.C16H15F3N4O.2C2H6/c20-13-4-2-1-3-11(13)16(19(21,22)23)27-17-10-5-7-24-9-12(10)15-14(26-17)6-8-25-18(15)28;19-11-6-7-13-14(10-11)16-15(8-9-20-18(16)23)22-17(13)21-12-4-2-1-3-5-12;1-8(2)13(16(17,18)19)23-14-9-3-5-20-7-10(9)12-11(22-14)4-6-21-15(12)24;2*1-2/h1-9,16H,(H,25,28)(H,26,27);1-10H,(H,20,23)(H,21,22);3-8,13H,1-2H3,(H,21,24)(H,22,23);2*1-2H3.

What are the key properties of 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one?

6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one has a molecular weight of 1167.45 g/mol, XLogP of 14.95, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-anilino-9-bromo-2H-benzo[c][1,6]naphthyridin-1-one;6-[[1-(2-chlorophenyl)-2,2,2-trifluoroethyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one;ethane;6-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one is sourced from PubChem (CID 145475425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).