1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one

C22H22FN3O — CID 158316811

IUPAC1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one
SMILESCCCC#CC(=O)Cc1ccc(F)c(C2(C)Cc3cnccc3C(N)=N2)c1
InChIInChI=1S/C22H22FN3O/c1-3-4-5-6-17(27)11-15-7-8-20(23)19(12-15)22(2)13-16-14-25-10-9-18(16)21(24)26-22/h7-10,12,14H,3-4,11,13H2,1-2H3,(H2,24,26)
InChIKeyGOIYKZAHELMBGG-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.31
Rot. Bonds4

About 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one

1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one (PubChem CID 158316811) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one.

Molecular Properties

Compound Name1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one
PubChem CID158316811
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one
SMILESCCCC#CC(=O)Cc1ccc(F)c(C2(C)Cc3cnccc3C(N)=N2)c1
InChIInChI=1S/C22H22FN3O/c1-3-4-5-6-17(27)11-15-7-8-20(23)19(12-15)22(2)13-16-14-25-10-9-18(16)21(24)26-22/h7-10,12,14H,3-4,11,13H2,1-2H3,(H2,24,26)
InChIKeyGOIYKZAHELMBGG-UHFFFAOYSA-N
XLogP3.31
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-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

Related Compounds

2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 157095064
N-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 56969155
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
2-amino-6-[2-fluoro-5-[2-oxo-2-(5-pent-2-ynoxypyrazin-2-yl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448672
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448454
2-amino-6-[2-fluoro-5-[2-oxo-2-[5-(triazol-1-yl)pyrazin-2-yl]ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449195
2-amino-6-[2-fluoro-5-[2-oxo-2-[5-(1,2,4-triazol-1-yl)pyrazin-2-yl]ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449112
2-amino-6-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449211
2-amino-6-[5-[2-(3-amino-5-ethoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448951
2-amino-6-[2-fluoro-5-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449345
2-amino-6-[5-[2-(2-chloro-1,3-oxazol-4-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448709

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one?
The IUPAC name of 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one (CID 158316811) is 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one.
What is the SMILES notation for 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one?
The canonical SMILES for 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one is CCCC#CC(=O)Cc1ccc(F)c(C2(C)Cc3cnccc3C(N)=N2)c1.
What is the InChIKey of 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one?
The InChIKey is GOIYKZAHELMBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-3-4-5-6-17(27)11-15-7-8-20(23)19(12-15)22(2)13-16-14-25-10-9-18(16)21(24)26-22/h7-10,12,14H,3-4,11,13H2,1-2H3,(H2,24,26).
What are the key properties of 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one?
1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one has a molecular weight of 363.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]hept-3-yn-2-one is sourced from PubChem (CID 158316811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).