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

C29H33BrFN3O6 — CID 143931642

IUPAC8-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
SMILESCC/C=C(F)\C=C/CCc1cnc2c(c1Br)N(CC)C(=O)C(C(O)OCC)C2O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C21H28BrFN2O4.C8H5NO2/c1-4-9-14(23)11-8-7-10-13-12-24-17-18(16(13)22)25(5-2)20(27)15(19(17)26)21(28)29-6-3;10-7-5-3-1-2-4-6(5)8(11)9-7/h8-9,11-12,15,19,21,26,28H,4-7,10H2,1-3H3;1-4H,(H,9,10,11)/b11-8-,14-9+;
InChIKeyRQUPDRBWQVNKNY-SLYOQZNYSA-N
MW618.50 g/mol
LogP4.54
Rot. Bonds9

About 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

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 (PubChem CID 143931642) has the molecular formula C29H33BrFN3O6 and a molecular weight of 618.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID143931642
Molecular FormulaC29H33BrFN3O6
Molecular Weight618.50 g/mol
Exact Mass617.15
IUPAC Name8-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
SMILESCC/C=C(F)\C=C/CCc1cnc2c(c1Br)N(CC)C(=O)C(C(O)OCC)C2O.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C21H28BrFN2O4.C8H5NO2/c1-4-9-14(23)11-8-7-10-13-12-24-17-18(16(13)22)25(5-2)20(27)15(19(17)26)21(28)29-6-3;10-7-5-3-1-2-4-6(5)8(11)9-7/h8-9,11-12,15,19,21,26,28H,4-7,10H2,1-3H3;1-4H,(H,9,10,11)/b11-8-,14-9+;
InChIKeyRQUPDRBWQVNKNY-SLYOQZNYSA-N
XLogP4.54
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.50
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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
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 8-bromo-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-(5-fluoro-2-methylidenehepta-3,5-dienyl)-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 91312047
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
CID 91561008
Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143931657
Ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
CID 143931689
2-[2-[8-bromo-7-[(2Z,4E)-2-ethenyl-5-fluoropenta-2,4-dienyl]-4-hydroxy-3-[(3S)-3-(2-hydroxyethylamino)oxiran-2-yl]-2-oxo-1,5-naphthyridin-1-yl]ethyl]isoindole-1,3-dione
CID 143931804
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
CID 163521906
CID 163521906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C(F)\C=C/CCc1cnc2c(c1Br)N(CC)C(=O)C(C(O)OCC)C2O.O=C1NC(=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is RQUPDRBWQVNKNY-SLYOQZNYSA-N. The full InChI is InChI=1S/C21H28BrFN2O4.C8H5NO2/c1-4-9-14(23)11-8-7-10-13-12-24-17-18(16(13)22)25(5-2)20(27)15(19(17)26)21(28)29-6-3;10-7-5-3-1-2-4-6(5)8(11)9-7/h8-9,11-12,15,19,21,26,28H,4-7,10H2,1-3H3;1-4H,(H,9,10,11)/b11-8-,14-9+;.
What are the key properties of 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?
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 has a molecular weight of 618.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143931642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).