3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one

C18H16ClFN4O — CID 155198193

IUPAC3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
SMILESC=Nc1cc(-c2cc3cnc(NC)cc3n(CC)c2=O)c(Cl)cc1F
InChIInChI=1S/C18H16ClFN4O/c1-4-24-16-8-17(22-3)23-9-10(16)5-12(18(24)25)11-6-15(21-2)14(20)7-13(11)19/h5-9H,2,4H2,1,3H3,(H,22,23)
InChIKeyGYKKTVFYBLYIPJ-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.25
Rot. Bonds4

About 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one

3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one (PubChem CID 155198193) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
PubChem CID155198193
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
SMILESC=Nc1cc(-c2cc3cnc(NC)cc3n(CC)c2=O)c(Cl)cc1F
InChIInChI=1S/C18H16ClFN4O/c1-4-24-16-8-17(22-3)23-9-10(16)5-12(18(24)25)11-6-15(21-2)14(20)7-13(11)19/h5-9H,2,4H2,1,3H3,(H,22,23)
InChIKeyGYKKTVFYBLYIPJ-UHFFFAOYSA-N
XLogP4.25
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 141205535
1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
CID 118496540
3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
CID 86713653
1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 86713652
1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
CID 69297436
1-ethyl-7-(methylamino)-3-penta-2,4-dien-2-yl-1,6-naphthyridin-2-one
CID 123476129
1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 71585017
1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 142767491
1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 68983439
1-[4-chloro-2-fluoro-5-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87771077
3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one
CID 118400003
3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
CID 118400021

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one?
The IUPAC name of 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one (CID 155198193) is 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one is C=Nc1cc(-c2cc3cnc(NC)cc3n(CC)c2=O)c(Cl)cc1F.
What is the InChIKey of 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one?
The InChIKey is GYKKTVFYBLYIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-4-24-16-8-17(22-3)23-9-10(16)5-12(18(24)25)11-6-15(21-2)14(20)7-13(11)19/h5-9H,2,4H2,1,3H3,(H,22,23).
What are the key properties of 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one?
3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one has a molecular weight of 358.80 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 155198193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).