[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate

C23H16FNO2 — CID 3478941

IUPAC[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1F
InChIInChI=1S/C23H16FNO2/c24-20-13-7-6-12-19(20)23(26)27-22(17-9-2-1-3-10-17)21-18-11-5-4-8-16(18)14-15-25-21/h1-15,22H
InChIKeyYOBSAXXFWFUVKZ-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.32
Rot. Bonds4

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

[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate (PubChem CID 3478941) has the molecular formula C23H16FNO2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate
PubChem CID3478941
Molecular FormulaC23H16FNO2
Molecular Weight357.38 g/mol
Exact Mass357.12
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1F
InChIInChI=1S/C23H16FNO2/c24-20-13-7-6-12-19(20)23(26)27-22(17-9-2-1-3-10-17)21-18-11-5-4-8-16(18)14-15-25-21/h1-15,22H
InChIKeyYOBSAXXFWFUVKZ-UHFFFAOYSA-N
XLogP5.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate (CID 3478941) is [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate is O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccccc1F.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate?
The InChIKey is YOBSAXXFWFUVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO2/c24-20-13-7-6-12-19(20)23(26)27-22(17-9-2-1-3-10-17)21-18-11-5-4-8-16(18)14-15-25-21/h1-15,22H.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate?
[isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate has a molecular weight of 357.38 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] 2-fluorobenzoate is sourced from PubChem (CID 3478941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).