methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate

C18H14FNO2 — CID 67248979

IUPACmethyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H14FNO2/c1-22-18(21)17-16(10-12-5-4-7-14(19)9-12)15-8-3-2-6-13(15)11-20-17/h2-9,11H,10H2,1H3
InChIKeyCUTXBVNJSZZUJU-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.75
Rot. Bonds3

About methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate

methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate (PubChem CID 67248979) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate
PubChem CID67248979
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Namemethyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1ncc2ccccc2c1Cc1cccc(F)c1
InChIInChI=1S/C18H14FNO2/c1-22-18(21)17-16(10-12-5-4-7-14(19)9-12)15-8-3-2-6-13(15)11-20-17/h2-9,11H,10H2,1H3
InChIKeyCUTXBVNJSZZUJU-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-fluorophenyl)methyl]isoquinolin-3-yl]acetaldehyde
CID 87324404
ethane;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91575193
ethane;methyl 4-[(3-fluorophenyl)methyl]pyridine-3-carboxylate
CID 91145440
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
4-[(3-fluorophenyl)methyl]isoquinoline
CID 15082834
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544802
methyl 3-benzyl-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 59696527
methyl 3-[(3-fluorophenyl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 53299477
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate (CID 67248979) is methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate is COC(=O)c1ncc2ccccc2c1Cc1cccc(F)c1.
What is the InChIKey of methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate?
The InChIKey is CUTXBVNJSZZUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-22-18(21)17-16(10-12-5-4-7-14(19)9-12)15-8-3-2-6-13(15)11-20-17/h2-9,11H,10H2,1H3.
What are the key properties of methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate?
methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate has a molecular weight of 295.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluorophenyl)methyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 67248979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).