5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

C21H18FN3O3S — CID 25225651

IUPAC5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCc1cc(C)c(S(C)(=O)=O)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C21H18FN3O3S/c1-11-8-12(2)18(29(3,27)28)10-17(11)25-20-14-6-7-23-21(26)19(14)15-9-13(22)4-5-16(15)24-20/h4-10H,1-3H3,(H,23,26)(H,24,25)
InChIKeyJWNIAIKEFBGEAT-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.98
Rot. Bonds3

About 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one

5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 25225651) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID25225651
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
SMILESCc1cc(C)c(S(C)(=O)=O)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C21H18FN3O3S/c1-11-8-12(2)18(29(3,27)28)10-17(11)25-20-14-6-7-23-21(26)19(14)15-9-13(22)4-5-16(15)24-20/h4-10H,1-3H3,(H,23,26)(H,24,25)
InChIKeyJWNIAIKEFBGEAT-UHFFFAOYSA-N
XLogP3.98
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25227126
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
5-[5-(cyclopropylamino)sulfanyl-2,4-dimethylanilino]-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 143777576
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
5,8-dimethyl-6-(methylamino)-2H-isoquinolin-1-one
CID 163616268
3-[(9-fluoro-3-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-N-[(2R)-2-hydroxypropyl]-4-methylbenzamide
CID 87448819

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one (CID 25225651) is 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is Cc1cc(C)c(S(C)(=O)=O)cc1Nc1nc2ccc(F)cc2c2c(=O)[nH]ccc12.
What is the InChIKey of 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is JWNIAIKEFBGEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-11-8-12(2)18(29(3,27)28)10-17(11)25-20-14-6-7-23-21(26)19(14)15-9-13(22)4-5-16(15)24-20/h4-10H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one?
5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 411.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-5-methylsulfonylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 25225651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).