ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C51H46BrF2N7O10 — CID 158000710

IUPACethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C29H23BrFN3O6.C22H23FN4O4/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37;1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t;12-/m.0/s1
InChIKeyFDRUVGXLGLEGPQ-WKEFIFSLSA-N
MW1034.87 g/mol
LogP6.22
Rot. Bonds13

About ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 158000710) has the molecular formula C51H46BrF2N7O10 and a molecular weight of 1034.87 g/mol. Its IUPAC name is ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

Compound Nameethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID158000710
Molecular FormulaC51H46BrF2N7O10
Molecular Weight1034.87 g/mol
Exact Mass1033.25
IUPAC Nameethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C29H23BrFN3O6.C22H23FN4O4/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37;1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t;12-/m.0/s1
InChIKeyFDRUVGXLGLEGPQ-WKEFIFSLSA-N
XLogP6.22
TPSA235.28 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.87
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide with MolForge

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Related Compounds

Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158246
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
CID 59158274
8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 59158276
Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158321
8-bromo-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxamide
CID 59158375
Ethyl 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158445
8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
CID 59158505
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
CID 66660150
Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 66661067
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-morpholin-4-ylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
CID 69482713
1-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[2-(4-morpholinyl)ethyl]-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69482804
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[3-[formyl-(2-methylbenzoyl)amino]propyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 87094692

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The IUPAC name of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 158000710) is ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.
What is the SMILES notation for ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The canonical SMILES for ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3.
What is the InChIKey of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is FDRUVGXLGLEGPQ-WKEFIFSLSA-N. The full InChI is InChI=1S/C29H23BrFN3O6.C22H23FN4O4/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37;1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t;12-/m.0/s1.
What are the key properties of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 1034.87 g/mol, XLogP of 6.22, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 158000710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).