methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate

C12H10FNO4 — CID 10399894

IUPACmethyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C12H10FNO4/c1-14-10(15)7-4-3-6(13)5-8(7)9(11(14)16)12(17)18-2/h3-5,9H,1-2H3
InChIKeyJLWNYCFFUJHNCV-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.69
Rot. Bonds1

About methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10399894) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10399894
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Namemethyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/C12H10FNO4/c1-14-10(15)7-4-3-6(13)5-8(7)9(11(14)16)12(17)18-2/h3-5,9H,1-2H3
InChIKeyJLWNYCFFUJHNCV-UHFFFAOYSA-N
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate 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

3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
2-Hydroxy-4-methoxycarbonylisoquinoline-1,3(2H,4H)-dione
CID 51355456
1,2,3,4-Tetrahydro-2-methyl-1-oxo-4-isoquinolinecarboxylic acid
CID 86767718
Methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate
CID 25155270
Methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
CID 25155271
Ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
CID 132554260
Diethyl 2-(4-ethoxycarbonyl-6-fluoro-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850772
methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
CID 146164336
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yloxymethyl)-2,4-dimethylisoquinoline-1,3-dione
CID 176438160
Ethyl 3-(2,4-dibutyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
CID 177849902
3-(3,4-Difluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179799
3-(4-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4183303

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10399894) is methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(C)C(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is JLWNYCFFUJHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-14-10(15)7-4-3-6(13)5-8(7)9(11(14)16)12(17)18-2/h3-5,9H,1-2H3.
What are the key properties of methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10399894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).