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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).