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

C49H44BrF2N7O10 — CID 158328969

IUPACethyl 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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C28H23BrFN3O6.C21H21FN4O4/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;1-30-9-7-24-20(28)15-19(27)17-18-16(23-6-8-26(18)21(15)29)13(11-25-17)10-12-2-4-14(22)5-3-12/h3-10,14,20,24,34H,2,11-13H2,1H3;2-5,11,23,27H,6-10H2,1H3,(H,24,28)
InChIKeyGPTRSQQHUBVNCP-UHFFFAOYSA-N
MW1008.83 g/mol
LogP5.06
Rot. Bonds13

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-methoxyethyl)-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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 158328969) has the molecular formula C49H44BrF2N7O10 and a molecular weight of 1008.83 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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Nameethyl 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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID158328969
Molecular FormulaC49H44BrF2N7O10
Molecular Weight1008.83 g/mol
Exact Mass1007.23
IUPAC Nameethyl 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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C28H23BrFN3O6.C21H21FN4O4/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;1-30-9-7-24-20(28)15-19(27)17-18-16(23-6-8-26(18)21(15)29)13(11-25-17)10-12-2-4-14(22)5-3-12/h3-10,14,20,24,34H,2,11-13H2,1H3;2-5,11,23,27H,6-10H2,1H3,(H,24,28)
InChIKeyGPTRSQQHUBVNCP-UHFFFAOYSA-N
XLogP5.06
TPSA222.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.83
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Related Compounds

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-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
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
Ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
CID 66660649
CID 87094306
CID 87094306
Ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
CID 143931689
Ethyl 3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate
CID 143931853
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-carboxylic acid
CID 143931901
12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-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)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;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 158042506
CID 163521906
CID 163521906
ethyl (2R)-3-[4-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethyl-formylamino]-5-[(4-fluorophenyl)methyl]-2-pyridinyl]-3-hydroxy-2-methylpropanoate
CID 164086319
8-bromo-3-[ethoxy(hydroxy)methyl]-1-ethyl-7-[(3Z,5E)-5-fluoroocta-3,5-dienyl]-4-hydroxy-3,4-dihydro-1,5-naphthyridin-2-one;isoindole-1,3-dione
CID 143931642

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-methoxyethyl)-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-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 158328969) 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-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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.COCCNC(=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-(2-methoxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is GPTRSQQHUBVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O6.C21H21FN4O4/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;1-30-9-7-24-20(28)15-19(27)17-18-16(23-6-8-26(18)21(15)29)13(11-25-17)10-12-2-4-14(22)5-3-12/h3-10,14,20,24,34H,2,11-13H2,1H3;2-5,11,23,27H,6-10H2,1H3,(H,24,28).
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-methoxyethyl)-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-methoxyethyl)-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 1008.83 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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-methoxyethyl)-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 158328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).