3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one

C27H24BrFN2O2 — CID 158232181

IUPAC3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
SMILESCCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC
InChIInChI=1S/C27H24BrFN2O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17/h5-9,12-16H,3-4,10-11H2,1-2H3
InChIKeyUYKCKYDECBGURY-UHFFFAOYSA-N
MW507.40 g/mol
LogP5.90
Rot. Bonds7

About 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one

3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one (PubChem CID 158232181) has the molecular formula C27H24BrFN2O2 and a molecular weight of 507.40 g/mol. Its IUPAC name is 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
PubChem CID158232181
Molecular FormulaC27H24BrFN2O2
Molecular Weight507.40 g/mol
Exact Mass506.10
IUPAC Name3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one
SMILESCCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC
InChIInChI=1S/C27H24BrFN2O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17/h5-9,12-16H,3-4,10-11H2,1-2H3
InChIKeyUYKCKYDECBGURY-UHFFFAOYSA-N
XLogP5.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one 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 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one (CID 158232181) is 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one is CCc1cc2c(cn1)cc(-c1cc(CC(=O)Cc3ccccc3)c(F)cc1Br)c(=O)n2CC.
What is the InChIKey of 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
The InChIKey is UYKCKYDECBGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O2/c1-3-20-14-26-19(16-30-20)13-23(27(33)31(26)4-2)22-12-18(25(29)15-24(22)28)11-21(32)10-17-8-6-5-7-9-17/h5-9,12-16H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one?
3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one has a molecular weight of 507.40 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-fluoro-5-(2-oxo-3-phenylpropyl)phenyl]-1,7-diethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 158232181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).