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-(2-morpholin-4-ylethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C52H49BrF2N8O10 — CID 158701267

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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 158701267) has the molecular formula C52H49BrF2N8O10 and a molecular weight of 1063.91 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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
• PubChem CID: 158701267
• Molecular Formula: C52H49BrF2N8O10
• Molecular Weight: 1063.91 g/mol
• Exact Mass: 1062.27
• 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-(2-morpholin-4-ylethyl)-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.O=C(NCCN1CCOCC1)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
• InChI: InChI=1S/C28H23BrFN3O6.C24H26FN5O4/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;25-17-3-1-15(2-4-17)13-16-14-28-20-21-19(16)26-6-8-30(21)24(33)18(22(20)31)23(32)27-5-7-29-9-11-34-12-10-29/h3-10,14,20,24,34H,2,11-13H2,1H3;1-4,14,26,31H,5-13H2,(H,27,32)
• InChIKey: IHOPAMLISQAFGO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 225.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.91
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 158701267) 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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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.O=C(NCCN1CCOCC1)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-(2-morpholin-4-ylethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?

The InChIKey is IHOPAMLISQAFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O6.C24H26FN5O4/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;25-17-3-1-15(2-4-17)13-16-14-28-20-21-19(16)26-6-8-30(21)24(33)18(22(20)31)23(32)27-5-7-29-9-11-34-12-10-29/h3-10,14,20,24,34H,2,11-13H2,1H3;1-4,14,26,31H,5-13H2,(H,27,32).

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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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 1063.91 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 15 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-(2-morpholin-4-ylethyl)-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 158701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).