9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C20H16FN3O — CID 25096530

IUPAC9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)c1ccccc1
InChIInChI=1S/C20H16FN3O/c1-12(13-5-3-2-4-6-13)23-19-15-8-7-14(21)11-16(15)18-17(24-19)9-10-22-20(18)25/h2-12H,1H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyTYYCOLZENOGAIT-LBPRGKRZSA-N
MW333.37 g/mol
LogP4.39
Rot. Bonds3

About 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 25096530) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID25096530
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESC[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)c1ccccc1
InChIInChI=1S/C20H16FN3O/c1-12(13-5-3-2-4-6-13)23-19-15-8-7-14(21)11-16(15)18-17(24-19)9-10-22-20(18)25/h2-12H,1H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyTYYCOLZENOGAIT-LBPRGKRZSA-N
XLogP4.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-dimethylbutan-2-ylamino)-9-phenyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 70878022
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 52946111
6-(4-chloro-2,6-difluoroanilino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25097264
6-(3,3-dimethylbutan-2-ylamino)-9-methylsulfanyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475364
6-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096274
4-[[(9-fluoro-1-oxo-2H-benzo[c][1,6]naphthyridin-6-yl)amino]methyl]benzaldehyde
CID 145475445
9-[(Z)-1,2-diaminoethenyl]-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475403
9-(4-morpholin-4-ylphenyl)-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375544
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
15-fluoro-4-propan-2-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 70273023
2-[4-[1-oxo-6-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-9-yl]morpholin-4-ium-4-yl]acetamide
CID 91572459
5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25227126

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 25096530) is 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is C[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)c1ccccc1.
What is the InChIKey of 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is TYYCOLZENOGAIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-12(13-5-3-2-4-6-13)23-19-15-8-7-14(21)11-16(15)18-17(24-19)9-10-22-20(18)25/h2-12H,1H3,(H,22,25)(H,23,24)/t12-/m0/s1.
What are the key properties of 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 333.37 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-[[(1S)-1-phenylethyl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 25096530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).