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

C18H20FN3O — CID 52949798

IUPAC6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C18H20FN3O/c1-10(18(2,3)4)21-16-12-6-5-11(19)9-13(12)15-14(22-16)7-8-20-17(15)23/h5-10H,1-4H3,(H,20,23)(H,21,22)
InChIKeyFWSWBGCMLCFSRN-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.06
Rot. Bonds2

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

6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 52949798) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID52949798
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(C)(C)C
InChIInChI=1S/C18H20FN3O/c1-10(18(2,3)4)21-16-12-6-5-11(19)9-13(12)15-14(22-16)7-8-20-17(15)23/h5-10H,1-4H3,(H,20,23)(H,21,22)
InChIKeyFWSWBGCMLCFSRN-UHFFFAOYSA-N
XLogP4.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.06
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-(diethylamino)-4-methylquinolin-6-yl]-3-fluorobenzamide
CID 15987804
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-(3,3-difluorocyclobutylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 25096279
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (CID 52949798) is 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is CC(Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(C)(C)C.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is FWSWBGCMLCFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-10(18(2,3)4)21-16-12-6-5-11(19)9-13(12)15-14(22-16)7-8-20-17(15)23/h5-10H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 313.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 52949798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).