methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

C17H13BrN2O3 — CID 71699854

IUPACmethyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1OCc1ccccc1
InChIInChI=1S/C17H13BrN2O3/c1-22-17(21)14-15(23-10-11-6-3-2-4-7-11)13-12(16(18)20-14)8-5-9-19-13/h2-9H,10H2,1H3
InChIKeyOUKBAQRKKLAPRM-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.76
Rot. Bonds4

About methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (PubChem CID 71699854) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
PubChem CID71699854
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Namemethyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
SMILESCOC(=O)c1nc(Br)c2cccnc2c1OCc1ccccc1
InChIInChI=1S/C17H13BrN2O3/c1-22-17(21)14-15(23-10-11-6-3-2-4-7-11)13-12(16(18)20-14)8-5-9-19-13/h2-9H,10H2,1H3
InChIKeyOUKBAQRKKLAPRM-UHFFFAOYSA-N
XLogP3.76
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The IUPAC name of methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (CID 71699854) is methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The canonical SMILES for methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is COC(=O)c1nc(Br)c2cccnc2c1OCc1ccccc1.
What is the InChIKey of methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
The InChIKey is OUKBAQRKKLAPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-22-17(21)14-15(23-10-11-6-3-2-4-7-11)13-12(16(18)20-14)8-5-9-19-13/h2-9H,10H2,1H3.
What are the key properties of methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?
methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 71699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).