methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

C19H19FN2O6 — CID 10091769

IUPACmethyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C19H19FN2O6/c1-18(2,3)28-14(23)10-19(17(26)27-4)13-9-11(20)5-6-12(13)15(24)22(8-7-21)16(19)25/h5-6,9H,8,10H2,1-4H3
InChIKeyFVSCAHMUZCRARN-UHFFFAOYSA-N
MW390.37 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate

methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10091769) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10091769
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(CC#N)C(=O)c2ccc(F)cc21
InChIInChI=1S/C19H19FN2O6/c1-18(2,3)28-14(23)10-19(17(26)27-4)13-9-11(20)5-6-12(13)15(24)22(8-7-21)16(19)25/h5-6,9H,8,10H2,1-4H3
InChIKeyFVSCAHMUZCRARN-UHFFFAOYSA-N
XLogP1.47
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
Ethyl 3-(2,4-dibutyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
CID 177849902
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 10027425
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10346582
Methyl 2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10347163
Methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10389653
methyl 6-fluoro-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10399894
methyl 2-(cyanomethyl)-6-fluoro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10468666
2-[2-[(4-Bromo-2-fluorophenyl)methyl]-4-ethoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 15135751
2-[2-(Cyanomethyl)-6-fluoro-4-methoxycarbonyl-1,3-dioxoisoquinolin-4-yl]acetic acid
CID 19778656
ethyl 2-[(2-fluorophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 21490757

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate (CID 10091769) is methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(CC#N)C(=O)c2ccc(F)cc21.
What is the InChIKey of methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is FVSCAHMUZCRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-18(2,3)28-14(23)10-19(17(26)27-4)13-9-11(20)5-6-12(13)15(24)22(8-7-21)16(19)25/h5-6,9H,8,10H2,1-4H3.
What are the key properties of methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate?
methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10091769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).