[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate

C24H18FNO3 — CID 3473166

IUPAC[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate
SMILESCOc1ccc(C(OC(=O)c2ccccc2F)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H18FNO3/c1-28-18-12-10-17(11-13-18)23(29-24(27)20-8-4-5-9-21(20)25)22-19-7-3-2-6-16(19)14-15-26-22/h2-15,23H,1H3
InChIKeyZAHFKAJNDDHTHS-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.33
Rot. Bonds5

About [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate

[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate (PubChem CID 3473166) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate
PubChem CID3473166
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Name[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate
SMILESCOc1ccc(C(OC(=O)c2ccccc2F)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H18FNO3/c1-28-18-12-10-17(11-13-18)23(29-24(27)20-8-4-5-9-21(20)25)22-19-7-3-2-6-16(19)14-15-26-22/h2-15,23H,1H3
InChIKeyZAHFKAJNDDHTHS-UHFFFAOYSA-N
XLogP5.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate?
The IUPAC name of [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate (CID 3473166) is [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate.
What is the SMILES notation for [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate?
The canonical SMILES for [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate is COc1ccc(C(OC(=O)c2ccccc2F)c2nccc3ccccc23)cc1.
What is the InChIKey of [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate?
The InChIKey is ZAHFKAJNDDHTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-28-18-12-10-17(11-13-18)23(29-24(27)20-8-4-5-9-21(20)25)22-19-7-3-2-6-16(19)14-15-26-22/h2-15,23H,1H3.
What are the key properties of [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate?
[isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate has a molecular weight of 387.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl-(4-methoxyphenyl)methyl] 2-fluorobenzoate is sourced from PubChem (CID 3473166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).