tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate

C24H24FNO4 — CID 89499244

IUPACtert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate
SMILESCOC(=O)Cc1cnc(Cc2ccc(C(=O)OC(C)(C)C)cc2F)c2ccccc12
InChIInChI=1S/C24H24FNO4/c1-24(2,3)30-23(28)16-10-9-15(20(25)11-16)12-21-19-8-6-5-7-18(19)17(14-26-21)13-22(27)29-4/h5-11,14H,12-13H2,1-4H3
InChIKeyUJAOROCKUORKGE-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate

tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate (PubChem CID 89499244) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate
PubChem CID89499244
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Nametert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate
SMILESCOC(=O)Cc1cnc(Cc2ccc(C(=O)OC(C)(C)C)cc2F)c2ccccc12
InChIInChI=1S/C24H24FNO4/c1-24(2,3)30-23(28)16-10-9-15(20(25)11-16)12-21-19-8-6-5-7-18(19)17(14-26-21)13-22(27)29-4/h5-11,14H,12-13H2,1-4H3
InChIKeyUJAOROCKUORKGE-UHFFFAOYSA-N
XLogP4.64
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 3-fluoro-4-(2-methoxy-2-oxoethyl)sulfanylbenzoate
CID 68960105
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
CID 123398488
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 2-(6-bromo-4-fluoro-3-pyridinyl)acetate
CID 130776518
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
CID 139824302
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate
CID 67008525
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate (CID 89499244) is tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate is COC(=O)Cc1cnc(Cc2ccc(C(=O)OC(C)(C)C)cc2F)c2ccccc12.
What is the InChIKey of tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate?
The InChIKey is UJAOROCKUORKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-24(2,3)30-23(28)16-10-9-15(20(25)11-16)12-21-19-8-6-5-7-18(19)17(14-26-21)13-22(27)29-4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate?
tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate has a molecular weight of 409.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[[4-(2-methoxy-2-oxoethyl)isoquinolin-1-yl]methyl]benzoate is sourced from PubChem (CID 89499244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).