9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C26H19F3N4O — CID 118087423

IUPAC9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)c1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C26H19F3N4O/c1-32(2)23-10-7-17(14-31-23)16-6-9-22-21(12-16)25-18(15-30-22)8-11-24(34)33(25)20-5-3-4-19(13-20)26(27,28)29/h3-15H,1-2H3
InChIKeyZSUQUJXUAVOABB-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.69
Rot. Bonds3

About 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 118087423) has the molecular formula C26H19F3N4O and a molecular weight of 460.46 g/mol. Its IUPAC name is 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID118087423
Molecular FormulaC26H19F3N4O
Molecular Weight460.46 g/mol
Exact Mass460.15
IUPAC Name9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)c1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C26H19F3N4O/c1-32(2)23-10-7-17(14-31-23)16-6-9-22-21(12-16)25-18(15-30-22)8-11-24(34)33(25)20-5-3-4-19(13-20)26(27,28)29/h3-15H,1-2H3
InChIKeyZSUQUJXUAVOABB-UHFFFAOYSA-N
XLogP5.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 118087423) is 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CN(C)c1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ZSUQUJXUAVOABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O/c1-32(2)23-10-7-17(14-31-23)16-6-9-22-21(12-16)25-18(15-30-22)8-11-24(34)33(25)20-5-3-4-19(13-20)26(27,28)29/h3-15H,1-2H3.
What are the key properties of 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 460.46 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(dimethylamino)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 118087423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).