7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one

C16H12BrF3N2O3S — CID 118163481

IUPAC7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
SMILESCC1CC(=O)c2ncc(Br)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O3S/c1-9-5-14(23)15-13(7-11(17)8-21-15)22(9)26(24,25)12-4-2-3-10(6-12)16(18,19)20/h2-4,6-9H,5H2,1H3
InChIKeyLNNMEHCQLYIWTN-UHFFFAOYSA-N
MW449.25 g/mol
LogP4.03
Rot. Bonds2

About 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one

7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one (PubChem CID 118163481) has the molecular formula C16H12BrF3N2O3S and a molecular weight of 449.25 g/mol. Its IUPAC name is 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one.

Molecular Properties

Compound Name7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
PubChem CID118163481
Molecular FormulaC16H12BrF3N2O3S
Molecular Weight449.25 g/mol
Exact Mass447.97
IUPAC Name7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one
SMILESCC1CC(=O)c2ncc(Br)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O3S/c1-9-5-14(23)15-13(7-11(17)8-21-15)22(9)26(24,25)12-4-2-3-10(6-12)16(18,19)20/h2-4,6-9H,5H2,1H3
InChIKeyLNNMEHCQLYIWTN-UHFFFAOYSA-N
XLogP4.03
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-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 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The IUPAC name of 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one (CID 118163481) is 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one.
What is the SMILES notation for 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The canonical SMILES for 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one is CC1CC(=O)c2ncc(Br)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
The InChIKey is LNNMEHCQLYIWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3S/c1-9-5-14(23)15-13(7-11(17)8-21-15)22(9)26(24,25)12-4-2-3-10(6-12)16(18,19)20/h2-4,6-9H,5H2,1H3.
What are the key properties of 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one?
7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one has a molecular weight of 449.25 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,5-naphthyridin-4-one is sourced from PubChem (CID 118163481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).