6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

C16H12F3N3O — CID 25096279

IUPAC6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(NC3CC(F)(F)C3)c3ccc(F)cc3c12
InChIInChI=1S/C16H12F3N3O/c17-8-1-2-10-11(5-8)13-12(3-4-20-15(13)23)22-14(10)21-9-6-16(18,19)7-9/h1-5,9H,6-7H2,(H,20,23)(H,21,22)
InChIKeyASPDEPIEGDDDCD-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.42
Rot. Bonds2

About 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 25096279) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID25096279
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(NC3CC(F)(F)C3)c3ccc(F)cc3c12
InChIInChI=1S/C16H12F3N3O/c17-8-1-2-10-11(5-8)13-12(3-4-20-15(13)23)22-14(10)21-9-6-16(18,19)7-9/h1-5,9H,6-7H2,(H,20,23)(H,21,22)
InChIKeyASPDEPIEGDDDCD-UHFFFAOYSA-N
XLogP3.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.42
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-{[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino}pyrido[4,3-c]-1,6-naphthyridin-1(2H)-one
CID 25096016
(R)-9-fluoro-6-(1,1,1-trifluoro-3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 50925513
N-(2-fluorophenyl)-1-(piperidin-1-yl)isoquinoline-4-carboxamide
CID 16031303
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 16086899
2-Butylamino-6-phenyl-4-trifluoromethyl-nicotinamide
CID 1904911
6-(cyclobutylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 25096019
(S)-9-fluoro-6-(3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 25096020
6-(2,6-dichlorobenzylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 25096276
6-(cyclopropylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 25096280
6-(cyclopropyl(1-methylpiperidin-4-yl)amino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 25097027
5-(Cyclopropylamino)-9-fluorobenzo[c]-2,6-naphthyridin-1(2H)-one
CID 25195487
(S)-9-fluoro-6-(1,1,1-trifluoro-3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 52942701

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (CID 25096279) is 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]ccc2nc(NC3CC(F)(F)C3)c3ccc(F)cc3c12.
What is the InChIKey of 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is ASPDEPIEGDDDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-8-1-2-10-11(5-8)13-12(3-4-20-15(13)23)22-14(10)21-9-6-16(18,19)7-9/h1-5,9H,6-7H2,(H,20,23)(H,21,22).
What are the key properties of 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 319.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-difluorocyclobutyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 25096279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).