methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

C24H21Br2FN2O3 — CID 11226803

IUPACmethyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(CBr)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C24H21Br2FN2O3/c1-32-24(31)23-18(10-25)28-19-12-29(11-14-5-3-2-4-6-14)13-20(30)22(19)21(23)15-7-8-17(27)16(26)9-15/h2-9,21,28H,10-13H2,1H3
InChIKeyZLFSCHPUJFWMPZ-UHFFFAOYSA-N
MW564.25 g/mol
LogP4.44
Rot. Bonds5

About methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (PubChem CID 11226803) has the molecular formula C24H21Br2FN2O3 and a molecular weight of 564.25 g/mol. Its IUPAC name is methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
PubChem CID11226803
Molecular FormulaC24H21Br2FN2O3
Molecular Weight564.25 g/mol
Exact Mass561.99
IUPAC Namemethyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(CBr)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C24H21Br2FN2O3/c1-32-24(31)23-18(10-25)28-19-12-29(11-14-5-3-2-4-6-14)13-20(30)22(19)21(23)15-7-8-17(27)16(26)9-15/h2-9,21,28H,10-13H2,1H3
InChIKeyZLFSCHPUJFWMPZ-UHFFFAOYSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The IUPAC name of methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (CID 11226803) is methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is COC(=O)C1=C(CBr)NC2=C(C(=O)CN(Cc3ccccc3)C2)C1c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
The InChIKey is ZLFSCHPUJFWMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2FN2O3/c1-32-24(31)23-18(10-25)28-19-12-29(11-14-5-3-2-4-6-14)13-20(30)22(19)21(23)15-7-8-17(27)16(26)9-15/h2-9,21,28H,10-13H2,1H3.
What are the key properties of methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?
methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate has a molecular weight of 564.25 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzyl-4-(3-bromo-4-fluorophenyl)-2-(bromomethyl)-5-oxo-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 11226803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).