8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione

C21H17BrFN3O2 — CID 165386552

IUPAC8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione
SMILESCn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)C(c1ccccc1)CNC2=O
InChIInChI=1S/C21H17BrFN3O2/c1-26-18(27)10-14-15(12-5-3-2-4-6-12)11-24-21(28)19(14)20(26)25-17-8-7-13(22)9-16(17)23/h2-10,15,25H,11H2,1H3,(H,24,28)
InChIKeyNEDBOCXNOJHVLA-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.91
Rot. Bonds3

About 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione

8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione (PubChem CID 165386552) has the molecular formula C21H17BrFN3O2 and a molecular weight of 442.29 g/mol. Its IUPAC name is 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione.

Molecular Properties

Compound Name8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione
PubChem CID165386552
Molecular FormulaC21H17BrFN3O2
Molecular Weight442.29 g/mol
Exact Mass441.05
IUPAC Name8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione
SMILESCn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)C(c1ccccc1)CNC2=O
InChIInChI=1S/C21H17BrFN3O2/c1-26-18(27)10-14-15(12-5-3-2-4-6-12)11-24-21(28)19(14)20(26)25-17-8-7-13(22)9-16(17)23/h2-10,15,25H,11H2,1H3,(H,24,28)
InChIKeyNEDBOCXNOJHVLA-UHFFFAOYSA-N
XLogP3.91
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione 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 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione?
The IUPAC name of 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione (CID 165386552) is 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione.
What is the SMILES notation for 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione?
The canonical SMILES for 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione is Cn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)C(c1ccccc1)CNC2=O.
What is the InChIKey of 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione?
The InChIKey is NEDBOCXNOJHVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2/c1-26-18(27)10-14-15(12-5-3-2-4-6-12)11-24-21(28)19(14)20(26)25-17-8-7-13(22)9-16(17)23/h2-10,15,25H,11H2,1H3,(H,24,28).
What are the key properties of 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione?
8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione has a molecular weight of 442.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2-fluoroanilino)-7-methyl-4-phenyl-3,4-dihydro-2H-2,7-naphthyridine-1,6-dione is sourced from PubChem (CID 165386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).