5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

C23H22FN3O — CID 25227126

IUPAC5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C23H22FN3O/c1-13-5-6-14(23(2,3)4)11-19(13)27-21-16-9-10-25-22(28)20(16)17-12-15(24)7-8-18(17)26-21/h5-12H,1-4H3,(H,25,28)(H,26,27)
InChIKeyNPKVJVTXHFBNDO-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.56
Rot. Bonds2

About 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25227126) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25227126
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C23H22FN3O/c1-13-5-6-14(23(2,3)4)11-19(13)27-21-16-9-10-25-22(28)20(16)17-12-15(24)7-8-18(17)26-21/h5-12H,1-4H3,(H,25,28)(H,26,27)
InChIKeyNPKVJVTXHFBNDO-UHFFFAOYSA-N
XLogP5.56
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25225651
5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 143777576
5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25226386
9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one
CID 143777570
5-[(2,6-dichlorophenyl)methylamino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;5-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;5-(2,2-dimethylpropylamino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one;ethane
CID 143777532
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096530
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
CID 145475445
3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide
CID 87448819
5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one
CID 89367220

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (CID 25227126) is 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is Cc1ccc(C(C)(C)C)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12.
What is the InChIKey of 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is NPKVJVTXHFBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-13-5-6-14(23(2,3)4)11-19(13)27-21-16-9-10-25-22(28)20(16)17-12-15(24)7-8-18(17)26-21/h5-12H,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 375.45 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25227126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).