ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C47H40BrF2N7O9 — CID 159026954

About ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 159026954) has the molecular formula C47H40BrF2N7O9 and a molecular weight of 964.78 g/mol. Its IUPAC name is ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 159026954
• Molecular Formula: C47H40BrF2N7O9
• Molecular Weight: 964.78 g/mol
• Exact Mass: 963.20
• IUPAC Name: ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• SMILES: CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
• InChI: InChI=1S/C28H23BrFN3O6.C19H17FN4O3/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36;1-21-18(26)13-17(25)15-16-14(22-6-7-24(16)19(13)27)11(9-23-15)8-10-2-4-12(20)5-3-10/h3-10,14,20,24,34H,2,11-13H2,1H3;2-5,9,22,25H,6-8H2,1H3,(H,21,26)
• InChIKey: JUJZGJCFFQNQAA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 213.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The IUPAC name of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 159026954) is ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

What is the SMILES notation for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The canonical SMILES for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.

What is the InChIKey of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is JUJZGJCFFQNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O6.C19H17FN4O3/c1-2-39-28(38)20-24(34)22-23(21(29)16(14-31-22)13-15-7-9-17(30)10-8-15)32(27(20)37)11-12-33-25(35)18-5-3-4-6-19(18)26(33)36;1-21-18(26)13-17(25)15-16-14(22-6-7-24(16)19(13)27)11(9-23-15)8-10-2-4-12(20)5-3-10/h3-10,14,20,24,34H,2,11-13H2,1H3;2-5,9,22,25H,6-8H2,1H3,(H,21,26).

What are the key properties of ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 964.78 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate;6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 159026954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).