[isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate

C23H16FNO2 — CID 3478943

IUPAC[isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H16FNO2/c24-19-12-10-18(11-13-19)23(26)27-22(17-7-2-1-3-8-17)21-20-9-5-4-6-16(20)14-15-25-21/h1-15,22H
InChIKeyNNLXVACXPGZSAB-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.32
Rot. Bonds4

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

[isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate (PubChem CID 3478943) has the molecular formula C23H16FNO2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate
PubChem CID3478943
Molecular FormulaC23H16FNO2
Molecular Weight357.38 g/mol
Exact Mass357.12
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H16FNO2/c24-19-12-10-18(11-13-19)23(26)27-22(17-7-2-1-3-8-17)21-20-9-5-4-6-16(20)14-15-25-21/h1-15,22H
InChIKeyNNLXVACXPGZSAB-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] 4-fluorobenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate (CID 3478943) is [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate is O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccc(F)cc1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate?
The InChIKey is NNLXVACXPGZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO2/c24-19-12-10-18(11-13-19)23(26)27-22(17-7-2-1-3-8-17)21-20-9-5-4-6-16(20)14-15-25-21/h1-15,22H.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 4-fluorobenzoate?
[isoquinolin-1-yl(phenyl)methyl] 4-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] 4-fluorobenzoate is sourced from PubChem (CID 3478943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).