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-(2-methoxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C51H46BrF2N7O10 — CID 159844936

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-(2-methoxyethyl)-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.COCCNC(=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;1-31-10-8-25-21(29)16-20(28)18-19-17(24-7-2-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,12,24,28H,2,7-11H2,1H3,(H,25,29)
InChIKeyNPEDVIUCHNZJGK-UHFFFAOYSA-N
MW1034.87 g/mol
LogP6.48
Rot. Bonds14

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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 159844936) 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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID159844936
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-(2-methoxyethyl)-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.COCCNC(=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;1-31-10-8-25-21(29)16-20(28)18-19-17(24-7-2-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,12,24,28H,2,7-11H2,1H3,(H,25,29)
InChIKeyNPEDVIUCHNZJGK-UHFFFAOYSA-N
XLogP6.48
TPSA224.28 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.87
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-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
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
Propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
CID 59158282
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
Propan-2-yl 4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
CID 59158379
Propan-2-yl 4-bromo-3-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
CID 59158381
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
Ethyl 1-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 69482061

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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 159844936) 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-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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.COCCNC(=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-(2-methoxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is NPEDVIUCHNZJGK-UHFFFAOYSA-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;1-31-10-8-25-21(29)16-20(28)18-19-17(24-7-2-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-4,6-11,15,35H,2,5,12-14H2,1H3;3-6,12,24,28H,2,7-11H2,1H3,(H,25,29).
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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 6.48, 14 rotatable bonds, 4 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-(2-methoxyethyl)-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 159844936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).